Molecule SMILES: O=CC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.00143, 1.41003, 1.20848
Dipole moment mu (Debye): 4.5477
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 998.3491
Zero-point vibrational energy (Hartree): 0.113085
Internal energy at 0 K (Hartree): -420.592157
Internal energy at 298.15 K (Hartree): -420.585509
Enthalpy at 298.15 K (Hartree): -420.584565
Free energy at 298.15 K (Hartree): -420.623339
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1590.0808231131
Atomization energy at 298.15 K (kcal/mol): -1599.241827004
Atomization enthalpy at 298.15 K (kcal/mol): -1607.538751002
Atomization free energy at 298.15 K (kcal/mol): -1486.8788104461