Molecule SMILES: O=CNC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.71192, 1.07542, 1.02604
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1177.4994
Zero-point vibrational energy (Hartree): 0.123984
Internal energy at 0 K (Hartree): -437.894737
Internal energy at 298.15 K (Hartree): -437.886616
Enthalpy at 298.15 K (Hartree): -437.885672
Free energy at 298.15 K (Hartree): -437.928905
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1631.0057050751
Atomization energy at 298.15 K (kcal/mol): -1640.130313444
Atomization enthalpy at 298.15 K (kcal/mol): -1649.020233447
Atomization free energy at 298.15 K (kcal/mol): -1522.683846477