Molecule SMILES: C1C2OC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.4063, 2.0458, 1.37139
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 984.5915
Zero-point vibrational energy (Hartree): 0.162033
Internal energy at 0 K (Hartree): -385.872898
Internal energy at 298.15 K (Hartree): -385.865736
Enthalpy at 298.15 K (Hartree): -385.864792
Free energy at 298.15 K (Hartree): -385.904082
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1902.2389402171
Atomization energy at 298.15 K (kcal/mol): -1914.6322429671
Atomization enthalpy at 298.15 K (kcal/mol): -1925.301150985
Atomization free energy at 298.15 K (kcal/mol): -1772.552282696