Molecule SMILES: CC1CC1(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.35706, 1.20836, 1.14215
Dipole moment mu (Debye): 1.2315
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1306.1105
Zero-point vibrational energy (Hartree): 0.225617
Internal energy at 0 K (Hartree): -389.491896
Internal energy at 298.15 K (Hartree): -389.480743
Enthalpy at 298.15 K (Hartree): -389.479799
Free energy at 298.15 K (Hartree): -389.527043
Heat capacity at 298.15 K (cal/mol K): 42.976
Atomization energy at 0 K (kcal/mol): -2289.6378964571
Atomization energy at 298.15 K (kcal/mol): -2304.8581272521
Atomization enthalpy at 298.15 K (kcal/mol): -2319.0850113
Atomization free energy at 298.15 K (kcal/mol): -2122.3251717871