Molecule SMILES: c1[nH]c2c(n1)CCC2=O
Rotational constants A, B, C (GHz): 3.14836, 1.67387, 1.10771
Dipole moment mu (Debye): 1.8053
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1019.7079
Zero-point vibrational energy (Hartree): 0.11646
Internal energy at 0 K (Hartree): -416.880512
Internal energy at 298.15 K (Hartree): -416.873743
Enthalpy at 298.15 K (Hartree): -416.872799
Free energy at 298.15 K (Hartree): -416.911937
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1610.1510709691
Atomization energy at 298.15 K (kcal/mol): -1619.235518762
Atomization enthalpy at 298.15 K (kcal/mol): -1627.53244276
Atomization free energy at 298.15 K (kcal/mol): -1506.7413528231