Molecule SMILES: CC1CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.85526, 1.3274, 1.00578
Dipole moment mu (Debye): 2.5399
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1225.4109
Zero-point vibrational energy (Hartree): 0.171743
Internal energy at 0 K (Hartree): -403.167713
Internal energy at 298.15 K (Hartree): -403.159209
Enthalpy at 298.15 K (Hartree): -403.158264
Free energy at 298.15 K (Hartree): -403.200762
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1938.2912147941
Atomization energy at 298.15 K (kcal/mol): -1950.730325701
Atomization enthalpy at 298.15 K (kcal/mol): -1961.991602215
Atomization free energy at 298.15 K (kcal/mol): -1802.781273753