Molecule SMILES: OC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.46452, 1.7351, 1.62135
Dipole moment mu (Debye): 4.1812
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 811.4191
Zero-point vibrational energy (Hartree): 0.120568
Internal energy at 0 K (Hartree): -399.799562
Internal energy at 298.15 K (Hartree): -399.793045
Enthalpy at 298.15 K (Hartree): -399.792101
Free energy at 298.15 K (Hartree): -399.82988
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1475.1305869481
Atomization energy at 298.15 K (kcal/mol): -1484.3725395
Atomization enthalpy at 298.15 K (kcal/mol): -1492.670091007
Atomization free energy at 298.15 K (kcal/mol): -1373.5199371051