Molecule SMILES: CC1CC2(CN2C=O)C1
Rotational constants A, B, C (GHz): 4.30345, 0.87917, 0.82194
Dipole moment mu (Debye): 3.9144
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1456.7382
Zero-point vibrational energy (Hartree): 0.169936
Internal energy at 0 K (Hartree): -403.137637
Internal energy at 298.15 K (Hartree): -403.128626
Enthalpy at 298.15 K (Hartree): -403.127682
Free energy at 298.15 K (Hartree): -403.171745
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1919.41825411
Atomization energy at 298.15 K (kcal/mol): -1931.5392179541
Atomization enthalpy at 298.15 K (kcal/mol): -1942.801121977
Atomization free energy at 298.15 K (kcal/mol): -1784.5728451001