Molecule SMILES: CC1C=C(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.537, 1.2076, 0.99799
Dipole moment mu (Debye): 4.7906
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1173.1612
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -400.755592
Internal energy at 298.15 K (Hartree): -400.74782
Enthalpy at 298.15 K (Hartree): -400.746876
Free energy at 298.15 K (Hartree): -400.787966
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1680.366818033
Atomization energy at 298.15 K (kcal/mol): -1689.711054552
Atomization enthalpy at 298.15 K (kcal/mol): -1698.600974555
Atomization free energy at 298.15 K (kcal/mol): -1571.175231961