Molecule SMILES: OC1CC=C(C#N)C1O
Rotational constants A, B, C (GHz): 3.38466, 1.16757, 0.9586
Dipole moment mu (Debye): 4.1073
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1190.7915
Zero-point vibrational energy (Hartree): 0.123973
Internal energy at 0 K (Hartree): -437.900007
Internal energy at 298.15 K (Hartree): -437.891289
Enthalpy at 298.15 K (Hartree): -437.890345
Free energy at 298.15 K (Hartree): -437.933447
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1634.3126775051
Atomization energy at 298.15 K (kcal/mol): -1643.0626630011
Atomization enthalpy at 298.15 K (kcal/mol): -1651.952583004
Atomization free energy at 298.15 K (kcal/mol): -1525.5339923551