Molecule SMILES: CC(C)C1CC(C)C1O
Rotational constants A, B, C (GHz): 2.82089, 1.04953, 0.86271
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1483.396
Zero-point vibrational energy (Hartree): 0.227052
Internal energy at 0 K (Hartree): -389.491657
Internal energy at 298.15 K (Hartree): -389.480787
Enthalpy at 298.15 K (Hartree): -389.479842
Free energy at 298.15 K (Hartree): -389.527339
Heat capacity at 298.15 K (cal/mol K): 40.757
Atomization energy at 0 K (kcal/mol): -2289.487921806
Atomization energy at 298.15 K (kcal/mol): -2304.8857376481
Atomization enthalpy at 298.15 K (kcal/mol): -2319.111994187
Atomization free energy at 298.15 K (kcal/mol): -2122.5109144511