Molecule SMILES: CC1=CC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.34134, 1.54648, 1.40803
Dipole moment mu (Debye): 2.0744
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 996.1302
Zero-point vibrational energy (Hartree): 0.161488
Internal energy at 0 K (Hartree): -385.875833
Internal energy at 298.15 K (Hartree): -385.868853
Enthalpy at 298.15 K (Hartree): -385.867909
Free energy at 298.15 K (Hartree): -385.906849
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1904.0806791321
Atomization energy at 298.15 K (kcal/mol): -1916.5881885201
Atomization enthalpy at 298.15 K (kcal/mol): -1927.257096538
Atomization free energy at 298.15 K (kcal/mol): -1774.2886000991