Molecule SMILES: CC1OCC(C)=CC1O
Rotational constants A, B, C (GHz): 2.88472, 1.26661, 0.99404
Dipole moment mu (Debye): 2.0973
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1270.275
Zero-point vibrational energy (Hartree): 0.181867
Internal energy at 0 K (Hartree): -424.242096
Internal energy at 298.15 K (Hartree): -424.232699
Enthalpy at 298.15 K (Hartree): -424.231755
Free energy at 298.15 K (Hartree): -424.275831
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1996.8955353221
Atomization energy at 298.15 K (kcal/mol): -2009.6628334361
Atomization enthalpy at 298.15 K (kcal/mol): -2021.517733464
Atomization free energy at 298.15 K (kcal/mol): -1855.182667816