Molecule SMILES: CC1OC(=N)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.02192, 1.28159, 0.95159
Dipole moment mu (Debye): 6.1548
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1191.7836
Zero-point vibrational energy (Hartree): 0.113184
Internal energy at 0 K (Hartree): -416.851061
Internal energy at 298.15 K (Hartree): -416.843053
Enthalpy at 298.15 K (Hartree): -416.842109
Free energy at 298.15 K (Hartree): -416.88384
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1591.6703034101
Atomization energy at 298.15 K (kcal/mol): -1599.9772675521
Atomization enthalpy at 298.15 K (kcal/mol): -1608.27419155
Atomization free energy at 298.15 K (kcal/mol): -1489.11023245