Molecule SMILES: N=C1OC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.45597, 1.56496, 1.25114
Dipole moment mu (Debye): 4.2617
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1028.0631
Zero-point vibrational energy (Hartree): 0.114183
Internal energy at 0 K (Hartree): -416.836181
Internal energy at 298.15 K (Hartree): -416.8286
Enthalpy at 298.15 K (Hartree): -416.827656
Free energy at 298.15 K (Hartree): -416.86861
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1582.3329694901
Atomization energy at 298.15 K (kcal/mol): -1590.907879975
Atomization enthalpy at 298.15 K (kcal/mol): -1599.204803973
Atomization free energy at 298.15 K (kcal/mol): -1479.55327038