Molecule SMILES: CC12CC1C1(CO)CN21
Rotational constants A, B, C (GHz): 3.16668, 1.2618, 1.17804
Dipole moment mu (Debye): 2.4992
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1153.5902
Zero-point vibrational energy (Hartree): 0.170385
Internal energy at 0 K (Hartree): -403.064723
Internal energy at 298.15 K (Hartree): -403.05623
Enthalpy at 298.15 K (Hartree): -403.055286
Free energy at 298.15 K (Hartree): -403.097409
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1873.6640628841
Atomization energy at 298.15 K (kcal/mol): -1886.1100763901
Atomization enthalpy at 298.15 K (kcal/mol): -1897.371980413
Atomization free energy at 298.15 K (kcal/mol): -1737.9263360761