Molecule SMILES: COCC1CC1C(C)C
Rotational constants A, B, C (GHz): 3.04192, 0.7619, 0.68277
Dipole moment mu (Debye): 0.9862
Isotropic polarizability alpha (Bohr^3): 90.9
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1805.1882
Zero-point vibrational energy (Hartree): 0.22676
Internal energy at 0 K (Hartree): -389.473674
Internal energy at 298.15 K (Hartree): -389.46253
Enthalpy at 298.15 K (Hartree): -389.461586
Free energy at 298.15 K (Hartree): -389.510532
Heat capacity at 298.15 K (cal/mol K): 40.305
Atomization energy at 0 K (kcal/mol): -2278.2034274591
Atomization energy at 298.15 K (kcal/mol): -2293.4293058351
Atomization enthalpy at 298.15 K (kcal/mol): -2307.656189883
Atomization free energy at 298.15 K (kcal/mol): -2111.9643706881