Molecule SMILES: CC1OCC=CC(C)O1
Rotational constants A, B, C (GHz): 2.15022, 1.61381, 0.98633
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1251.8859
Zero-point vibrational energy (Hartree): 0.181754
Internal energy at 0 K (Hartree): -424.232877
Internal energy at 298.15 K (Hartree): -424.223717
Enthalpy at 298.15 K (Hartree): -424.222773
Free energy at 298.15 K (Hartree): -424.266817
Heat capacity at 298.15 K (cal/mol K): 34.688
Atomization energy at 0 K (kcal/mol): -1991.110529851
Atomization energy at 298.15 K (kcal/mol): -2004.0265475981
Atomization enthalpy at 298.15 K (kcal/mol): -2015.881447626
Atomization free energy at 298.15 K (kcal/mol): -1849.52630169