Molecule SMILES: c1c2c(oc1N)CCC2
Rotational constants A, B, C (GHz): 4.51527, 1.20053, 0.96871
Dipole moment mu (Debye): 1.3715
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1208.1059
Zero-point vibrational energy (Hartree): 0.150501
Internal energy at 0 K (Hartree): -401.985192
Internal energy at 298.15 K (Hartree): -401.977321
Enthalpy at 298.15 K (Hartree): -401.976376
Free energy at 298.15 K (Hartree): -402.017554
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1824.100264519
Atomization energy at 298.15 K (kcal/mol): -1835.1594831351
Atomization enthalpy at 298.15 K (kcal/mol): -1845.234767639
Atomization free energy at 298.15 K (kcal/mol): -1701.5301865671