Molecule SMILES: N=C1OCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.90271, 1.03881, 0.88852
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1226.384
Zero-point vibrational energy (Hartree): 0.114532
Internal energy at 0 K (Hartree): -416.837656
Internal energy at 298.15 K (Hartree): -416.830059
Enthalpy at 298.15 K (Hartree): -416.829115
Free energy at 298.15 K (Hartree): -416.870113
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1583.258545265
Atomization energy at 298.15 K (kcal/mol): -1591.823415606
Atomization enthalpy at 298.15 K (kcal/mol): -1600.120339604
Atomization free energy at 298.15 K (kcal/mol): -1480.496416407