Molecule SMILES: O=CC1OCC1C#N
Rotational constants A, B, C (GHz): 2.4648, 2.18744, 1.28796
Dipole moment mu (Debye): 4.0797
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 895.2267
Zero-point vibrational energy (Hartree): 0.094253
Internal energy at 0 K (Hartree): -398.587524
Internal energy at 298.15 K (Hartree): -398.579882
Enthalpy at 298.15 K (Hartree): -398.578938
Free energy at 298.15 K (Hartree): -398.620969
Heat capacity at 298.15 K (cal/mol K): 25.577
Atomization energy at 0 K (kcal/mol): -1342.41745352
Atomization energy at 298.15 K (kcal/mol): -1349.176352959
Atomization enthalpy at 298.15 K (kcal/mol): -1356.287912456
Atomization free energy at 298.15 K (kcal/mol): -1256.139986092