Molecule SMILES: CC1OCC=CC1C
Rotational constants A, B, C (GHz): 2.81281, 2.12093, 1.44016
Dipole moment mu (Debye): 1.0472
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 946.5739
Zero-point vibrational energy (Hartree): 0.177706
Internal energy at 0 K (Hartree): -349.019033
Internal energy at 298.15 K (Hartree): -349.011009
Enthalpy at 298.15 K (Hartree): -349.010064
Free energy at 298.15 K (Hartree): -349.050871
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1897.445398966
Atomization energy at 298.15 K (kcal/mol): -1910.185714193
Atomization enthalpy at 298.15 K (kcal/mol): -1921.447618216
Atomization free energy at 298.15 K (kcal/mol): -1763.925288964