Molecule SMILES: COC(=O)N1CCN=C1
Rotational constants A, B, C (GHz): 4.243, 1.07109, 0.86911
Dipole moment mu (Debye): 0.9584
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1303.8647
Zero-point vibrational energy (Hartree): 0.137023
Internal energy at 0 K (Hartree): -455.197822
Internal energy at 298.15 K (Hartree): -455.18896
Enthalpy at 298.15 K (Hartree): -455.188016
Free energy at 298.15 K (Hartree): -455.23252
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1672.247479082
Atomization energy at 298.15 K (kcal/mol): -1681.795028517
Atomization enthalpy at 298.15 K (kcal/mol): -1691.277944525
Atomization free energy at 298.15 K (kcal/mol): -1557.2646124491