Molecule SMILES: OC1C(C#N)C1C1CO1
Rotational constants A, B, C (GHz): 2.47311, 1.25958, 1.02369
Dipole moment mu (Debye): 4.6853
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1185.4246
Zero-point vibrational energy (Hartree): 0.123132
Internal energy at 0 K (Hartree): -437.849635
Internal energy at 298.15 K (Hartree): -437.840958
Enthalpy at 298.15 K (Hartree): -437.840014
Free energy at 298.15 K (Hartree): -437.883763
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1602.703794157
Atomization energy at 298.15 K (kcal/mol): -1611.479507522
Atomization enthalpy at 298.15 K (kcal/mol): -1620.369427525
Atomization free energy at 298.15 K (kcal/mol): -1494.356835199