Molecule SMILES: CN=C1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.75644, 1.34883, 0.99641
Dipole moment mu (Debye): 4.2028
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1171.9299
Zero-point vibrational energy (Hartree): 0.111833
Internal energy at 0 K (Hartree): -416.782437
Internal energy at 298.15 K (Hartree): -416.774167
Enthalpy at 298.15 K (Hartree): -416.773223
Free energy at 298.15 K (Hartree): -416.815734
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1548.6081257941
Atomization energy at 298.15 K (kcal/mol): -1556.750682578
Atomization enthalpy at 298.15 K (kcal/mol): -1565.047606576
Atomization free energy at 298.15 K (kcal/mol): -1446.373104496