Molecule SMILES: O=CC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 4.17542, 1.09673, 0.98197
Dipole moment mu (Debye): 2.055
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1195.3304
Zero-point vibrational energy (Hartree): 0.136952
Internal energy at 0 K (Hartree): -421.830217
Internal energy at 298.15 K (Hartree): -421.82268
Enthalpy at 298.15 K (Hartree): -421.821736
Free energy at 298.15 K (Hartree): -421.862781
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1739.1229957391
Atomization energy at 298.15 K (kcal/mol): -1749.503249617
Atomization enthalpy at 298.15 K (kcal/mol): -1758.986165625
Atomization free energy at 298.15 K (kcal/mol): -1623.417238738