Molecule SMILES: COC1(CO)CNC1=O
Rotational constants A, B, C (GHz): 2.1403, 1.53667, 1.21333
Dipole moment mu (Debye): 4.39
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1107.6899
Zero-point vibrational energy (Hartree): 0.146342
Internal energy at 0 K (Hartree): -476.218081
Internal energy at 298.15 K (Hartree): -476.208639
Enthalpy at 298.15 K (Hartree): -476.207695
Free energy at 298.15 K (Hartree): -476.252492
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1696.8885024941
Atomization energy at 298.15 K (kcal/mol): -1706.960649453
Atomization enthalpy at 298.15 K (kcal/mol): -1717.036561466
Atomization free energy at 298.15 K (kcal/mol): -1575.092143139