Molecule SMILES: OC1C2CCC(=O)C1N2
Rotational constants A, B, C (GHz): 2.24992, 1.77629, 1.5901
Dipole moment mu (Debye): 3.0149
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 954.7508
Zero-point vibrational energy (Hartree): 0.149429
Internal energy at 0 K (Hartree): -439.082545
Internal energy at 298.15 K (Hartree): -439.074804
Enthalpy at 298.15 K (Hartree): -439.073859
Free energy at 298.15 K (Hartree): -439.11472
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1748.5142954331
Atomization energy at 298.15 K (kcal/mol): -1759.65446271
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7297472141
Atomization free energy at 298.15 K (kcal/mol): -1625.570849626