Molecule SMILES: OC1C=CC2COC1O2
Rotational constants A, B, C (GHz): 2.94237, 1.73058, 1.46349
Dipole moment mu (Debye): 2.4811
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 931.0118
Zero-point vibrational energy (Hartree): 0.138452
Internal energy at 0 K (Hartree): -458.966321
Internal energy at 298.15 K (Hartree): -458.959341
Enthalpy at 298.15 K (Hartree): -458.958397
Free energy at 298.15 K (Hartree): -458.997543
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1687.8536279121
Atomization energy at 298.15 K (kcal/mol): -1698.582776794
Atomization enthalpy at 298.15 K (kcal/mol): -1708.065692802
Atomization free energy at 298.15 K (kcal/mol): -1571.049730161