Molecule SMILES: C1C=C(CO1)CCO
Rotational constants A, B, C (GHz): 5.97424, 0.9749, 0.89365
Dipole moment mu (Debye): 1.5954
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1282.5661
Zero-point vibrational energy (Hartree): 0.153493
Internal energy at 0 K (Hartree): -384.934981
Internal energy at 298.15 K (Hartree): -384.926429
Enthalpy at 298.15 K (Hartree): -384.925485
Free energy at 298.15 K (Hartree): -384.969136
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1708.3687796491
Atomization energy at 298.15 K (kcal/mol): -1719.000037127
Atomization enthalpy at 298.15 K (kcal/mol): -1729.076576649
Atomization free energy at 298.15 K (kcal/mol): -1589.4175461