Molecule SMILES: C1C=CC2CC3OC3C12
Rotational constants A, B, C (GHz): 2.95069, 1.78948, 1.46237
Dipole moment mu (Debye): 1.7824
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 954.3951
Zero-point vibrational energy (Hartree): 0.162321
Internal energy at 0 K (Hartree): -385.897757
Internal energy at 298.15 K (Hartree): -385.890908
Enthalpy at 298.15 K (Hartree): -385.889964
Free energy at 298.15 K (Hartree): -385.929045
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1917.8381864481
Atomization energy at 298.15 K (kcal/mol): -1930.4278995151
Atomization enthalpy at 298.15 K (kcal/mol): -1941.096807533
Atomization free energy at 298.15 K (kcal/mol): -1788.216789863