Molecule SMILES: OCC1=CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.4557, 1.12245, 0.98121
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1243.721
Zero-point vibrational energy (Hartree): 0.15879
Internal energy at 0 K (Hartree): -422.984107
Internal energy at 298.15 K (Hartree): -422.97558
Enthalpy at 298.15 K (Hartree): -422.974636
Free energy at 298.15 K (Hartree): -423.017188
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1835.3477358351
Atomization energy at 298.15 K (kcal/mol): -1846.8838612911
Atomization enthalpy at 298.15 K (kcal/mol): -1857.552769309
Atomization free energy at 298.15 K (kcal/mol): -1706.595439215