Molecule SMILES: CC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 3.29277, 2.88126, 1.8593
Dipole moment mu (Debye): 1.741
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 735.9232
Zero-point vibrational energy (Hartree): 0.130477
Internal energy at 0 K (Hartree): -346.528561
Internal energy at 298.15 K (Hartree): -346.522341
Enthalpy at 298.15 K (Hartree): -346.521397
Free energy at 298.15 K (Hartree): -346.558337
Heat capacity at 298.15 K (cal/mol K): 25.798
Atomization energy at 0 K (kcal/mol): -1590.3550445461
Atomization energy at 298.15 K (kcal/mol): -1600.673175033
Atomization enthalpy at 298.15 K (kcal/mol): -1609.563722545
Atomization free energy at 298.15 K (kcal/mol): -1482.2829345301