Molecule SMILES: O=C1NCC1C1CO1
Rotational constants A, B, C (GHz): 4.04543, 1.50395, 1.16177
Dipole moment mu (Debye): 2.3538
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 984.4988
Zero-point vibrational energy (Hartree): 0.119001
Internal energy at 0 K (Hartree): -399.791402
Internal energy at 298.15 K (Hartree): -399.783943
Enthalpy at 298.15 K (Hartree): -399.782999
Free energy at 298.15 K (Hartree): -399.824036
Heat capacity at 298.15 K (cal/mol K): 26.462
Atomization energy at 0 K (kcal/mol): -1470.010113508
Atomization energy at 298.15 K (kcal/mol): -1478.660952582
Atomization enthalpy at 298.15 K (kcal/mol): -1486.958504089
Atomization free energy at 298.15 K (kcal/mol): -1369.852774509