Molecule SMILES: CC(C)C1(CC1)O
Rotational constants A, B, C (GHz): 3.69975, 2.05693, 1.94346
Dipole moment mu (Debye): 1.2668
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 806.1359
Zero-point vibrational energy (Hartree): 0.16913
Internal energy at 0 K (Hartree): -310.909285
Internal energy at 298.15 K (Hartree): -310.900583
Enthalpy at 298.15 K (Hartree): -310.899639
Free energy at 298.15 K (Hartree): -310.941881
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1732.425592182
Atomization energy at 298.15 K (kcal/mol): -1743.851276054
Atomization enthalpy at 298.15 K (kcal/mol): -1754.52143909
Atomization free energy at 298.15 K (kcal/mol): -1608.5082524071