Molecule SMILES: CC1C(C)C2(CO)CN12
Rotational constants A, B, C (GHz): 2.8198, 1.24319, 1.02826
Dipole moment mu (Debye): 2.6774
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1263.7584
Zero-point vibrational energy (Hartree): 0.193886
Internal energy at 0 K (Hartree): -404.307732
Internal energy at 298.15 K (Hartree): -404.298247
Enthalpy at 298.15 K (Hartree): -404.297302
Free energy at 298.15 K (Hartree): -404.341535
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -2025.8117775511
Atomization energy at 298.15 K (kcal/mol): -2039.4124076171
Atomization enthalpy at 298.15 K (kcal/mol): -2051.859676141
Atomization free energy at 298.15 K (kcal/mol): -1877.4040165241