Molecule SMILES: CC1CC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.54308, 1.79034, 1.44256
Dipole moment mu (Debye): 1.2612
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1027.7855
Zero-point vibrational energy (Hartree): 0.198195
Internal energy at 0 K (Hartree): -350.209463
Internal energy at 298.15 K (Hartree): -350.199977
Enthalpy at 298.15 K (Hartree): -350.199033
Free energy at 298.15 K (Hartree): -350.242533
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -2016.5993179221
Atomization energy at 298.15 K (kcal/mol): -2030.1993204791
Atomization enthalpy at 298.15 K (kcal/mol): -2042.647844021
Atomization free energy at 298.15 K (kcal/mol): -1870.481337236