Molecule SMILES: ON=C1CNC1C=O
Rotational constants A, B, C (GHz): 3.27407, 1.5112, 1.08758
Dipole moment mu (Debye): 3.1199
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1024.6843
Zero-point vibrational energy (Hartree): 0.105566
Internal energy at 0 K (Hartree): -415.786491
Internal energy at 298.15 K (Hartree): -415.778585
Enthalpy at 298.15 K (Hartree): -415.777641
Free energy at 298.15 K (Hartree): -415.819533
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1318.324245465
Atomization energy at 298.15 K (kcal/mol): -1325.805407763
Atomization enthalpy at 298.15 K (kcal/mol): -1333.509963265
Atomization free energy at 298.15 K (kcal/mol): -1224.800304105