Molecule SMILES: CC12CC1(CC2)C(N)=O
Rotational constants A, B, C (GHz): 2.47487, 1.49901, 1.16087
Dipole moment mu (Debye): 3.1567
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1138.8188
Zero-point vibrational energy (Hartree): 0.170925
Internal energy at 0 K (Hartree): -403.170163
Internal energy at 298.15 K (Hartree): -403.161055
Enthalpy at 298.15 K (Hartree): -403.160111
Free energy at 298.15 K (Hartree): -403.203667
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1939.8286118441
Atomization energy at 298.15 K (kcal/mol): -1951.8887073151
Atomization enthalpy at 298.15 K (kcal/mol): -1963.150611338
Atomization free energy at 298.15 K (kcal/mol): -1804.6041873981