Molecule SMILES: OCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.54852, 0.90799, 0.80756
Dipole moment mu (Debye): 2.4395
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1368.1623
Zero-point vibrational energy (Hartree): 0.140903
Internal energy at 0 K (Hartree): -400.971521
Internal energy at 298.15 K (Hartree): -400.962756
Enthalpy at 298.15 K (Hartree): -400.961812
Free energy at 298.15 K (Hartree): -401.005789
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1582.693787165
Atomization energy at 298.15 K (kcal/mol): -1592.302204973
Atomization enthalpy at 298.15 K (kcal/mol): -1601.78574849
Atomization free energy at 298.15 K (kcal/mol): -1470.1908361