Molecule SMILES: CC12CC1CC(=O)NC2
Rotational constants A, B, C (GHz): 3.04643, 1.32445, 1.11551
Dipole moment mu (Debye): 3.8216
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1154.5686
Zero-point vibrational energy (Hartree): 0.172788
Internal energy at 0 K (Hartree): -403.187458
Internal energy at 298.15 K (Hartree): -403.179142
Enthalpy at 298.15 K (Hartree): -403.178198
Free energy at 298.15 K (Hartree): -403.22013
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1950.6813799991
Atomization energy at 298.15 K (kcal/mol): -1963.2384625981
Atomization enthalpy at 298.15 K (kcal/mol): -1974.500366621
Atomization free energy at 298.15 K (kcal/mol): -1814.9348680651