Molecule SMILES: COC1C=CCC1(C)O
Rotational constants A, B, C (GHz): 2.27038, 1.45772, 1.11556
Dipole moment mu (Debye): 1.2661
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1198.8306
Zero-point vibrational energy (Hartree): 0.180897
Internal energy at 0 K (Hartree): -424.226367
Internal energy at 298.15 K (Hartree): -424.216797
Enthalpy at 298.15 K (Hartree): -424.215852
Free energy at 298.15 K (Hartree): -424.260434
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1987.0254462611
Atomization energy at 298.15 K (kcal/mol): -1999.684185318
Atomization enthalpy at 298.15 K (kcal/mol): -2011.538457837
Atomization free energy at 298.15 K (kcal/mol): -1845.520911743