Molecule SMILES: CC1CC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.38148, 1.57659, 1.07983
Dipole moment mu (Debye): 2.7178
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1155.6542
Zero-point vibrational energy (Hartree): 0.171525
Internal energy at 0 K (Hartree): -403.151396
Internal energy at 298.15 K (Hartree): -403.143034
Enthalpy at 298.15 K (Hartree): -403.142089
Free energy at 298.15 K (Hartree): -403.184604
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1928.052150441
Atomization energy at 298.15 K (kcal/mol): -1940.580367626
Atomization enthalpy at 298.15 K (kcal/mol): -1951.84164414
Atomization free energy at 298.15 K (kcal/mol): -1792.641983331