Molecule SMILES: CCC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.66456, 1.13514, 1.05626
Dipole moment mu (Debye): 1.7719
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1250.4331
Zero-point vibrational energy (Hartree): 0.184036
Internal energy at 0 K (Hartree): -387.084517
Internal energy at 298.15 K (Hartree): -387.076367
Enthalpy at 298.15 K (Hartree): -387.075422
Free energy at 298.15 K (Hartree): -387.117431
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -2034.6891473741
Atomization energy at 298.15 K (kcal/mol): -2048.2395767201
Atomization enthalpy at 298.15 K (kcal/mol): -2060.093849239
Atomization free energy at 298.15 K (kcal/mol): -1892.7171186511