Molecule SMILES: CC1(O)C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.82189, 1.61354, 1.39807
Dipole moment mu (Debye): 4.1529
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 989.0038
Zero-point vibrational energy (Hartree): 0.148185
Internal energy at 0 K (Hartree): -439.095514
Internal energy at 298.15 K (Hartree): -439.087554
Enthalpy at 298.15 K (Hartree): -439.08661
Free energy at 298.15 K (Hartree): -439.127392
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1756.6524596541
Atomization energy at 298.15 K (kcal/mol): -1767.6552024601
Atomization enthalpy at 298.15 K (kcal/mol): -1777.731114473
Atomization free energy at 298.15 K (kcal/mol): -1633.5226436741