Molecule SMILES: CCC12CC(C)(N1)C2=O
Rotational constants A, B, C (GHz): 2.86758, 1.27155, 1.10053
Dipole moment mu (Debye): 3.3086
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1217.6068
Zero-point vibrational energy (Hartree): 0.169331
Internal energy at 0 K (Hartree): -403.109767
Internal energy at 298.15 K (Hartree): -403.100415
Enthalpy at 298.15 K (Hartree): -403.099471
Free energy at 298.15 K (Hartree): -403.143829
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1901.92957828
Atomization energy at 298.15 K (kcal/mol): -1913.8365615551
Atomization enthalpy at 298.15 K (kcal/mol): -1925.098465578
Atomization free energy at 298.15 K (kcal/mol): -1767.0553038561