Molecule SMILES: OCC1(CO)NC1C=O
Rotational constants A, B, C (GHz): 2.90705, 1.00244, 0.86185
Dipole moment mu (Debye): 1.1949
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1346.0303
Zero-point vibrational energy (Hartree): 0.146369
Internal energy at 0 K (Hartree): -476.190974
Internal energy at 298.15 K (Hartree): -476.181529
Enthalpy at 298.15 K (Hartree): -476.180585
Free energy at 298.15 K (Hartree): -476.225737
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -1679.878616031
Atomization energy at 298.15 K (kcal/mol): -1689.9488804631
Atomization enthalpy at 298.15 K (kcal/mol): -1700.0247924761
Atomization free energy at 298.15 K (kcal/mol): -1558.303139844