Molecule SMILES: CC1OC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.39335, 1.507, 1.37606
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1020.1437
Zero-point vibrational energy (Hartree): 0.160002
Internal energy at 0 K (Hartree): -385.846234
Internal energy at 298.15 K (Hartree): -385.838752
Enthalpy at 298.15 K (Hartree): -385.837808
Free energy at 298.15 K (Hartree): -385.877642
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1885.507040241
Atomization energy at 298.15 K (kcal/mol): -1897.699540111
Atomization enthalpy at 298.15 K (kcal/mol): -1908.368448129
Atomization free energy at 298.15 K (kcal/mol): -1755.960944736