Molecule SMILES: OC1C2CC1C(=O)CN2
Rotational constants A, B, C (GHz): 2.63505, 1.57914, 1.23567
Dipole moment mu (Debye): 3.4544
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1038.5535
Zero-point vibrational energy (Hartree): 0.149326
Internal energy at 0 K (Hartree): -439.076334
Internal energy at 298.15 K (Hartree): -439.068539
Enthalpy at 298.15 K (Hartree): -439.067594
Free energy at 298.15 K (Hartree): -439.108574
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1744.616837034
Atomization energy at 298.15 K (kcal/mol): -1755.723118825
Atomization enthalpy at 298.15 K (kcal/mol): -1765.798403329
Atomization free energy at 298.15 K (kcal/mol): -1621.7141793121