Molecule SMILES: COC1(C)CC=C(C)C1
Rotational constants A, B, C (GHz): 3.3779, 1.01737, 0.9791
Dipole moment mu (Debye): 0.8347
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1379.7662
Zero-point vibrational energy (Hartree): 0.204106
Internal energy at 0 K (Hartree): -388.306943
Internal energy at 298.15 K (Hartree): -388.29699
Enthalpy at 298.15 K (Hartree): -388.296046
Free energy at 298.15 K (Hartree): -388.341354
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -2173.920844294
Atomization energy at 298.15 K (kcal/mol): -2188.116980401
Atomization enthalpy at 298.15 K (kcal/mol): -2201.157872439
Atomization free energy at 298.15 K (kcal/mol): -2019.5172347721