Molecule SMILES: c1c2c(on1)OCC=C2
Rotational constants A, B, C (GHz): 3.8199, 1.64525, 1.16658
Dipole moment mu (Debye): 4.1967
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 969.5629
Zero-point vibrational energy (Hartree): 0.103433
Internal energy at 0 K (Hartree): -436.682239
Internal energy at 298.15 K (Hartree): -436.6758
Enthalpy at 298.15 K (Hartree): -436.674856
Free energy at 298.15 K (Hartree): -436.71324
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1498.003917507
Atomization energy at 298.15 K (kcal/mol): -1506.4068905261
Atomization enthalpy at 298.15 K (kcal/mol): -1514.110818519
Atomization free energy at 298.15 K (kcal/mol): -1401.065699678