Molecule SMILES: C1C2C1C1C2CC11CO1
Rotational constants A, B, C (GHz): 3.42129, 1.51723, 1.35934
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1005.6522
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -385.810004
Internal energy at 298.15 K (Hartree): -385.802919
Enthalpy at 298.15 K (Hartree): -385.801975
Free energy at 298.15 K (Hartree): -385.841282
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1862.7723891711
Atomization energy at 298.15 K (kcal/mol): -1875.2140101141
Atomization enthalpy at 298.15 K (kcal/mol): -1885.882918132
Atomization free energy at 298.15 K (kcal/mol): -1733.1447174961