Molecule SMILES: CC1OCC=CC1(C)O
Rotational constants A, B, C (GHz): 2.1626, 1.70914, 1.22971
Dipole moment mu (Debye): 1.5791
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1115.49
Zero-point vibrational energy (Hartree): 0.181176
Internal energy at 0 K (Hartree): -424.236416
Internal energy at 298.15 K (Hartree): -424.227075
Enthalpy at 298.15 K (Hartree): -424.226131
Free energy at 298.15 K (Hartree): -424.269642
Heat capacity at 298.15 K (cal/mol K): 36.362
Atomization energy at 0 K (kcal/mol): -1993.3312842021
Atomization energy at 298.15 K (kcal/mol): -2006.1337228201
Atomization enthalpy at 298.15 K (kcal/mol): -2017.988622848
Atomization free energy at 298.15 K (kcal/mol): -1851.2990146151