Molecule SMILES: OC1CCN=C1NC=O
Rotational constants A, B, C (GHz): 2.91003, 1.22313, 0.88771
Dipole moment mu (Debye): 5.8904
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1264.0323
Zero-point vibrational energy (Hartree): 0.136815
Internal energy at 0 K (Hartree): -455.179108
Internal energy at 298.15 K (Hartree): -455.170532
Enthalpy at 298.15 K (Hartree): -455.169588
Free energy at 298.15 K (Hartree): -455.212926
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1660.504275656
Atomization energy at 298.15 K (kcal/mol): -1670.231292665
Atomization enthalpy at 298.15 K (kcal/mol): -1679.714208673
Atomization free energy at 298.15 K (kcal/mol): -1544.969201103