Molecule SMILES: OCC1C2CC=CC12O
Rotational constants A, B, C (GHz): 2.18247, 1.50824, 1.23388
Dipole moment mu (Debye): 2.1663
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1112.4977
Zero-point vibrational energy (Hartree): 0.158849
Internal energy at 0 K (Hartree): -423.007545
Internal energy at 298.15 K (Hartree): -422.998804
Enthalpy at 298.15 K (Hartree): -422.99786
Free energy at 298.15 K (Hartree): -423.040967
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1850.0552917771
Atomization energy at 298.15 K (kcal/mol): -1861.4571303071
Atomization enthalpy at 298.15 K (kcal/mol): -1872.126038325
Atomization free energy at 298.15 K (kcal/mol): -1721.5169757261