Molecule SMILES: CC12CC1(CO)C1CN21
Rotational constants A, B, C (GHz): 2.57286, 1.49997, 1.26268
Dipole moment mu (Debye): 1.402
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1090.8475
Zero-point vibrational energy (Hartree): 0.170552
Internal energy at 0 K (Hartree): -403.08176
Internal energy at 298.15 K (Hartree): -403.073031
Enthalpy at 298.15 K (Hartree): -403.072087
Free energy at 298.15 K (Hartree): -403.114903
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1884.354933717
Atomization energy at 298.15 K (kcal/mol): -1896.6528550991
Atomization enthalpy at 298.15 K (kcal/mol): -1907.914759122
Atomization free energy at 298.15 K (kcal/mol): -1748.9039785221