Molecule SMILES: OC1C2C1C1(O)CC2C1
Rotational constants A, B, C (GHz): 2.98809, 1.43913, 1.19851
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1075.1171
Zero-point vibrational energy (Hartree): 0.160256
Internal energy at 0 K (Hartree): -422.975168
Internal energy at 298.15 K (Hartree): -422.967634
Enthalpy at 298.15 K (Hartree): -422.96669
Free energy at 298.15 K (Hartree): -423.006519
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1829.7384328841
Atomization energy at 298.15 K (kcal/mol): -1841.897674777
Atomization enthalpy at 298.15 K (kcal/mol): -1852.5665827951
Atomization free energy at 298.15 K (kcal/mol): -1699.9005456941