Molecule SMILES: OCC1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.82427, 1.48348, 1.22769
Dipole moment mu (Debye): 3.0237
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1066.8459
Zero-point vibrational energy (Hartree): 0.159689
Internal energy at 0 K (Hartree): -422.981223
Internal energy at 298.15 K (Hartree): -422.973139
Enthalpy at 298.15 K (Hartree): -422.972194
Free energy at 298.15 K (Hartree): -423.013456
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1833.5379998791
Atomization energy at 298.15 K (kcal/mol): -1845.3521118221
Atomization enthalpy at 298.15 K (kcal/mol): -1856.020392331
Atomization free energy at 298.15 K (kcal/mol): -1704.2535756271