Molecule SMILES: OCC(=N)N1CC1C=O
Rotational constants A, B, C (GHz): 4.77705, 0.77688, 0.69768
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1547.8184
Zero-point vibrational energy (Hartree): 0.133774
Internal energy at 0 K (Hartree): -455.120249
Internal energy at 298.15 K (Hartree): -455.110937
Enthalpy at 298.15 K (Hartree): -455.109993
Free energy at 298.15 K (Hartree): -455.155324
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1623.569723425
Atomization energy at 298.15 K (kcal/mol): -1632.83489381
Atomization enthalpy at 298.15 K (kcal/mol): -1642.317809818
Atomization free energy at 298.15 K (kcal/mol): -1508.823427685