Molecule SMILES: OC1C=C2COC3C1C23
Rotational constants A, B, C (GHz): 3.05061, 1.6815, 1.5572
Dipole moment mu (Debye): 1.6055
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 913.6455
Zero-point vibrational energy (Hartree): 0.137966
Internal energy at 0 K (Hartree): -421.759958
Internal energy at 298.15 K (Hartree): -421.753214
Enthalpy at 298.15 K (Hartree): -421.75227
Free energy at 298.15 K (Hartree): -421.790983
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1695.034840908
Atomization energy at 298.15 K (kcal/mol): -1705.9127094231
Atomization enthalpy at 298.15 K (kcal/mol): -1715.395625431
Atomization free energy at 298.15 K (kcal/mol): -1578.3633475561