Molecule SMILES: CC1CC2(O)C3CN3C12
Rotational constants A, B, C (GHz): 2.41467, 1.76672, 1.29306
Dipole moment mu (Debye): 2.4858
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1050.3405
Zero-point vibrational energy (Hartree): 0.170582
Internal energy at 0 K (Hartree): -403.069457
Internal energy at 298.15 K (Hartree): -403.061146
Enthalpy at 298.15 K (Hartree): -403.060202
Free energy at 298.15 K (Hartree): -403.101686
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1876.6346904901
Atomization energy at 298.15 K (kcal/mol): -1889.194910634
Atomization enthalpy at 298.15 K (kcal/mol): -1900.456814657
Atomization free energy at 298.15 K (kcal/mol): -1740.610192069