Molecule SMILES: CCC(CC)C1(CC1)O
Rotational constants A, B, C (GHz): 2.08594, 1.203, 0.98401
Dipole moment mu (Debye): 1.3798
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1404.874
Zero-point vibrational energy (Hartree): 0.226409
Internal energy at 0 K (Hartree): -389.481105
Internal energy at 298.15 K (Hartree): -389.469919
Enthalpy at 298.15 K (Hartree): -389.468974
Free energy at 298.15 K (Hartree): -389.517227
Heat capacity at 298.15 K (cal/mol K): 41.584
Atomization energy at 0 K (kcal/mol): -2282.8664468381
Atomization energy at 298.15 K (kcal/mol): -2298.0659698361
Atomization enthalpy at 298.15 K (kcal/mol): -2312.292226375
Atomization free energy at 298.15 K (kcal/mol): -2116.1655434431