Molecule SMILES: CC1(C)C2C3CC1C23O
Rotational constants A, B, C (GHz): 2.5881, 1.6757, 1.29569
Dipole moment mu (Debye): 1.2245
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1068.5222
Zero-point vibrational energy (Hartree): 0.181867
Internal energy at 0 K (Hartree): -387.039499
Internal energy at 298.15 K (Hartree): -387.030975
Enthalpy at 298.15 K (Hartree): -387.030031
Free energy at 298.15 K (Hartree): -387.071692
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -2006.439947212
Atomization energy at 298.15 K (kcal/mol): -2019.7556881921
Atomization enthalpy at 298.15 K (kcal/mol): -2031.61058822
Atomization free energy at 298.15 K (kcal/mol): -1864.0154845001