Molecule SMILES: N=C1OCCN1CC=O
Rotational constants A, B, C (GHz): 3.11267, 1.12487, 0.90742
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1260.3805
Zero-point vibrational energy (Hartree): 0.136137
Internal energy at 0 K (Hartree): -455.167266
Internal energy at 298.15 K (Hartree): -455.158599
Enthalpy at 298.15 K (Hartree): -455.157655
Free energy at 298.15 K (Hartree): -455.201989
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1653.073314078
Atomization energy at 298.15 K (kcal/mol): -1662.743227768
Atomization enthalpy at 298.15 K (kcal/mol): -1672.226143776
Atomization free energy at 298.15 K (kcal/mol): -1538.10613517