Molecule SMILES: CN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 4.76309, 2.4405, 2.21585
Dipole moment mu (Debye): 2.3623
Isotropic polarizability alpha (Bohr^3): 58.09
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 647.6019
Zero-point vibrational energy (Hartree): 0.113029
Internal energy at 0 K (Hartree): -324.540084
Internal energy at 298.15 K (Hartree): -324.533737
Enthalpy at 298.15 K (Hartree): -324.532793
Free energy at 298.15 K (Hartree): -324.570221
Heat capacity at 298.15 K (cal/mol K): 23.601
Atomization energy at 0 K (kcal/mol): -1352.829710357
Atomization energy at 298.15 K (kcal/mol): -1361.289786695
Atomization enthalpy at 298.15 K (kcal/mol): -1368.994969706
Atomization free energy at 298.15 K (kcal/mol): -1260.488623462