Molecule SMILES: CC12C3CC1C(=O)NC23
Rotational constants A, B, C (GHz): 2.93584, 1.51304, 1.46148
Dipole moment mu (Debye): 3.9417
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 995.1547
Zero-point vibrational energy (Hartree): 0.149559
Internal energy at 0 K (Hartree): -401.963115
Internal energy at 298.15 K (Hartree): -401.955677
Enthalpy at 298.15 K (Hartree): -401.954733
Free energy at 298.15 K (Hartree): -401.994642
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1810.2467483261
Atomization energy at 298.15 K (kcal/mol): -1821.5776783391
Atomization enthalpy at 298.15 K (kcal/mol): -1831.653590352
Atomization free energy at 298.15 K (kcal/mol): -1687.1527003591