Molecule SMILES: CC12CC3CC1CC23O
Rotational constants A, B, C (GHz): 2.14025, 1.93015, 1.74232
Dipole moment mu (Debye): 1.1292
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 970.2878
Zero-point vibrational energy (Hartree): 0.183778
Internal energy at 0 K (Hartree): -387.066538
Internal energy at 298.15 K (Hartree): -387.058679
Enthalpy at 298.15 K (Hartree): -387.057735
Free energy at 298.15 K (Hartree): -387.098085
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -2023.407163063
Atomization energy at 298.15 K (kcal/mol): -2037.1401975281
Atomization enthalpy at 298.15 K (kcal/mol): -2048.995097556
Atomization free energy at 298.15 K (kcal/mol): -1880.5773295371