Molecule SMILES: c1c2n(c(=O)[nH]1)CCC2
Rotational constants A, B, C (GHz): 3.14889, 1.6303, 1.10488
Dipole moment mu (Debye): 4.1506
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1058.0227
Zero-point vibrational energy (Hartree): 0.139797
Internal energy at 0 K (Hartree): -418.080186
Internal energy at 298.15 K (Hartree): -418.072813
Enthalpy at 298.15 K (Hartree): -418.071868
Free energy at 298.15 K (Hartree): -418.112037
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1735.1056831211
Atomization energy at 298.15 K (kcal/mol): -1745.588220966
Atomization enthalpy at 298.15 K (kcal/mol): -1755.070509465
Atomization free energy at 298.15 K (kcal/mol): -1618.592322037