Molecule SMILES: CC1CC2(CC=O)CN12
Rotational constants A, B, C (GHz): 4.45272, 0.874, 0.81727
Dipole moment mu (Debye): 2.2713
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1449.7912
Zero-point vibrational energy (Hartree): 0.169385
Internal energy at 0 K (Hartree): -403.116446
Internal energy at 298.15 K (Hartree): -403.107292
Enthalpy at 298.15 K (Hartree): -403.106348
Free energy at 298.15 K (Hartree): -403.151228
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1906.1207108911
Atomization energy at 298.15 K (kcal/mol): -1918.1519409481
Atomization enthalpy at 298.15 K (kcal/mol): -1929.413844971
Atomization free energy at 298.15 K (kcal/mol): -1771.6982429471