Molecule SMILES: N=C1OC=CC(=C1)C#N
Rotational constants A, B, C (GHz): 3.69483, 1.21313, 0.91327
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1163.3038
Zero-point vibrational energy (Hartree): 0.090908
Internal energy at 0 K (Hartree): -415.651873
Internal energy at 298.15 K (Hartree): -415.644715
Enthalpy at 298.15 K (Hartree): -415.643771
Free energy at 298.15 K (Hartree): -415.683786
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1467.0206606321
Atomization energy at 298.15 K (kcal/mol): -1474.083901936
Atomization enthalpy at 298.15 K (kcal/mol): -1481.194833924
Atomization free energy at 298.15 K (kcal/mol): -1377.28812865