Molecule SMILES: c1c2c(no1)OCC=C2
Rotational constants A, B, C (GHz): 3.78006, 1.63942, 1.15747
Dipole moment mu (Debye): 4.5232
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 973.6668
Zero-point vibrational energy (Hartree): 0.103532
Internal energy at 0 K (Hartree): -436.682518
Internal energy at 298.15 K (Hartree): -436.676093
Enthalpy at 298.15 K (Hartree): -436.675149
Free energy at 298.15 K (Hartree): -436.713587
Heat capacity at 298.15 K (cal/mol K): 24.863
Atomization energy at 0 K (kcal/mol): -1498.178992518
Atomization energy at 298.15 K (kcal/mol): -1506.590750663
Atomization enthalpy at 298.15 K (kcal/mol): -1514.294678656
Atomization free energy at 298.15 K (kcal/mol): -1401.283445301