Molecule SMILES: CC(C)C1C(C)CC1O
Rotational constants A, B, C (GHz): 2.02138, 1.38306, 1.00702
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1341.674
Zero-point vibrational energy (Hartree): 0.227246
Internal energy at 0 K (Hartree): -389.487569
Internal energy at 298.15 K (Hartree): -389.47686
Enthalpy at 298.15 K (Hartree): -389.475916
Free energy at 298.15 K (Hartree): -389.52262
Heat capacity at 298.15 K (cal/mol K): 40.694
Atomization energy at 0 K (kcal/mol): -2286.9226650141
Atomization energy at 298.15 K (kcal/mol): -2302.4215098051
Atomization enthalpy at 298.15 K (kcal/mol): -2316.648393853
Atomization free energy at 298.15 K (kcal/mol): -2119.5496994801