Molecule SMILES: COCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.73773, 0.70269, 0.67439
Dipole moment mu (Debye): 0.7905
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1773.5261
Zero-point vibrational energy (Hartree): 0.205335
Internal energy at 0 K (Hartree): -388.253104
Internal energy at 298.15 K (Hartree): -388.243436
Enthalpy at 298.15 K (Hartree): -388.242491
Free energy at 298.15 K (Hartree): -388.288388
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -2140.1363872431
Atomization energy at 298.15 K (kcal/mol): -2154.5113634151
Atomization enthalpy at 298.15 K (kcal/mol): -2167.551627944
Atomization free energy at 298.15 K (kcal/mol): -1986.280593078