Molecule SMILES: COCC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.62587, 0.90862, 0.83915
Dipole moment mu (Debye): 0.9565
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1589.7515
Zero-point vibrational energy (Hartree): 0.226017
Internal energy at 0 K (Hartree): -389.476099
Internal energy at 298.15 K (Hartree): -389.464634
Enthalpy at 298.15 K (Hartree): -389.46369
Free energy at 298.15 K (Hartree): -389.512854
Heat capacity at 298.15 K (cal/mol K): 41.404
Atomization energy at 0 K (kcal/mol): -2279.725136784
Atomization energy at 298.15 K (kcal/mol): -2294.749584771
Atomization enthalpy at 298.15 K (kcal/mol): -2308.976468819
Atomization free energy at 298.15 K (kcal/mol): -2113.421446586