Molecule SMILES: CC1C(OC=N)C1C#N
Rotational constants A, B, C (GHz): 2.20039, 1.31458, 1.02917
Dipole moment mu (Debye): 4.9218
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1217.8448
Zero-point vibrational energy (Hartree): 0.134632
Internal energy at 0 K (Hartree): -418.002223
Internal energy at 298.15 K (Hartree): -417.992867
Enthalpy at 298.15 K (Hartree): -417.991923
Free energy at 298.15 K (Hartree): -418.037161
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1686.1831989541
Atomization energy at 298.15 K (kcal/mol): -1695.421386452
Atomization enthalpy at 298.15 K (kcal/mol): -1704.90430246
Atomization free energy at 298.15 K (kcal/mol): -1571.606958153