Molecule SMILES: CC12CC1(C#N)C(=N)O2
Rotational constants A, B, C (GHz): 2.09304, 1.78259, 1.18632
Dipole moment mu (Debye): 4.9197
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1052.0577
Zero-point vibrational energy (Hartree): 0.111851
Internal energy at 0 K (Hartree): -416.799504
Internal energy at 298.15 K (Hartree): -416.791397
Enthalpy at 298.15 K (Hartree): -416.790452
Free energy at 298.15 K (Hartree): -416.832179
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1559.3178218971
Atomization energy at 298.15 K (kcal/mol): -1567.5626626481
Atomization enthalpy at 298.15 K (kcal/mol): -1575.8589591371
Atomization free energy at 298.15 K (kcal/mol): -1456.6924900011