Molecule SMILES: CC1CC(C1)C(C)(C)O
Rotational constants A, B, C (GHz): 3.06995, 0.96768, 0.91646
Dipole moment mu (Debye): 1.3128
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1469.9103
Zero-point vibrational energy (Hartree): 0.226661
Internal energy at 0 K (Hartree): -389.495263
Internal energy at 298.15 K (Hartree): -389.484584
Enthalpy at 298.15 K (Hartree): -389.48364
Free energy at 298.15 K (Hartree): -389.530327
Heat capacity at 298.15 K (cal/mol K): 41.059
Atomization energy at 0 K (kcal/mol): -2291.7507192601
Atomization energy at 298.15 K (kcal/mol): -2307.2683893211
Atomization enthalpy at 298.15 K (kcal/mol): -2321.495273369
Atomization free energy at 298.15 K (kcal/mol): -2124.3859113431