Molecule SMILES: CN1C2CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.45773, 1.74145, 1.32774
Dipole moment mu (Debye): 3.2466
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1045.5625
Zero-point vibrational energy (Hartree): 0.170403
Internal energy at 0 K (Hartree): -403.139716
Internal energy at 298.15 K (Hartree): -403.131188
Enthalpy at 298.15 K (Hartree): -403.130244
Free energy at 298.15 K (Hartree): -403.172322
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1920.7228453211
Atomization energy at 298.15 K (kcal/mol): -1933.1468960121
Atomization enthalpy at 298.15 K (kcal/mol): -1944.408800035
Atomization free energy at 298.15 K (kcal/mol): -1784.934917793