Molecule SMILES: O=CCC1OC1C#N
Rotational constants A, B, C (GHz): 4.74619, 1.10253, 0.96893
Dipole moment mu (Debye): 2.9008
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1122.8714
Zero-point vibrational energy (Hartree): 0.093315
Internal energy at 0 K (Hartree): -398.588878
Internal energy at 298.15 K (Hartree): -398.580994
Enthalpy at 298.15 K (Hartree): -398.58005
Free energy at 298.15 K (Hartree): -398.622538
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1343.2671007061
Atomization energy at 298.15 K (kcal/mol): -1349.874142967
Atomization enthalpy at 298.15 K (kcal/mol): -1356.985702464
Atomization free energy at 298.15 K (kcal/mol): -1257.124547713