Molecule SMILES: COC1C(O)CC=C1C
Rotational constants A, B, C (GHz): 2.02426, 1.67017, 1.03076
Dipole moment mu (Debye): 1.9544
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1224.33
Zero-point vibrational energy (Hartree): 0.181476
Internal energy at 0 K (Hartree): -424.233206
Internal energy at 298.15 K (Hartree): -424.223525
Enthalpy at 298.15 K (Hartree): -424.222581
Free energy at 298.15 K (Hartree): -424.267875
Heat capacity at 298.15 K (cal/mol K): 35.761
Atomization energy at 0 K (kcal/mol): -1991.3169803121
Atomization energy at 298.15 K (kcal/mol): -2003.9060658701
Atomization enthalpy at 298.15 K (kcal/mol): -2015.760965898
Atomization free energy at 298.15 K (kcal/mol): -1850.1902062121