Molecule SMILES: CC1C(C)N2CC(=O)C12
Rotational constants A, B, C (GHz): 2.34689, 1.60641, 1.27708
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1085.3237
Zero-point vibrational energy (Hartree): 0.170202
Internal energy at 0 K (Hartree): -403.123048
Internal energy at 298.15 K (Hartree): -403.114367
Enthalpy at 298.15 K (Hartree): -403.113423
Free energy at 298.15 K (Hartree): -403.156517
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1910.263525309
Atomization energy at 298.15 K (kcal/mol): -1922.5915671231
Atomization enthalpy at 298.15 K (kcal/mol): -1933.853471146
Atomization free energy at 298.15 K (kcal/mol): -1775.017138048