Molecule SMILES: COC1(C)C=CCC1O
Rotational constants A, B, C (GHz): 2.05533, 1.58574, 1.32113
Dipole moment mu (Debye): 2.3954
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1123.4688
Zero-point vibrational energy (Hartree): 0.181224
Internal energy at 0 K (Hartree): -424.22837
Internal energy at 298.15 K (Hartree): -424.218825
Enthalpy at 298.15 K (Hartree): -424.217881
Free energy at 298.15 K (Hartree): -424.262483
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1988.2823467881
Atomization energy at 298.15 K (kcal/mol): -2000.95677357
Atomization enthalpy at 298.15 K (kcal/mol): -2012.811673598
Atomization free energy at 298.15 K (kcal/mol): -1846.8066776841