Molecule SMILES: COC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.98537, 1.20682, 1.0648
Dipole moment mu (Debye): 1.0477
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1180.937
Zero-point vibrational energy (Hartree): 0.176827
Internal energy at 0 K (Hartree): -349.009663
Internal energy at 298.15 K (Hartree): -349.001108
Enthalpy at 298.15 K (Hartree): -349.000164
Free energy at 298.15 K (Hartree): -349.042983
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1891.565639636
Atomization energy at 298.15 K (kcal/mol): -1903.972747584
Atomization enthalpy at 298.15 K (kcal/mol): -1915.235279116
Atomization free energy at 298.15 K (kcal/mol): -1758.975497972