Molecule SMILES: CCCC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.29783, 1.02873, 0.84673
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1533.7558
Zero-point vibrational energy (Hartree): 0.227037
Internal energy at 0 K (Hartree): -389.486434
Internal energy at 298.15 K (Hartree): -389.47549
Enthalpy at 298.15 K (Hartree): -389.474546
Free energy at 298.15 K (Hartree): -389.522463
Heat capacity at 298.15 K (cal/mol K): 41.151
Atomization energy at 0 K (kcal/mol): -2286.210442299
Atomization energy at 298.15 K (kcal/mol): -2301.5618224751
Atomization enthalpy at 298.15 K (kcal/mol): -2315.788706523
Atomization free energy at 298.15 K (kcal/mol): -2119.4511805671