Molecule SMILES: CC1(CN1)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.68881, 1.24657, 1.06183
Dipole moment mu (Debye): 3.3215
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1143.235
Zero-point vibrational energy (Hartree): 0.137327
Internal energy at 0 K (Hartree): -418.013688
Internal energy at 298.15 K (Hartree): -418.005815
Enthalpy at 298.15 K (Hartree): -418.004871
Free energy at 298.15 K (Hartree): -418.046562
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1693.377589639
Atomization energy at 298.15 K (kcal/mol): -1703.546372984
Atomization enthalpy at 298.15 K (kcal/mol): -1713.029288992
Atomization free energy at 298.15 K (kcal/mol): -1577.506170262