Molecule SMILES: CC1(CN1)C1=COC=N1
Rotational constants A, B, C (GHz): 3.67186, 1.23718, 1.04699
Dipole moment mu (Debye): 0.8431
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1151.0542
Zero-point vibrational energy (Hartree): 0.137319
Internal energy at 0 K (Hartree): -418.014091
Internal energy at 298.15 K (Hartree): -418.006243
Enthalpy at 298.15 K (Hartree): -418.005299
Free energy at 298.15 K (Hartree): -418.046873
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1693.630475766
Atomization energy at 298.15 K (kcal/mol): -1703.814946836
Atomization enthalpy at 298.15 K (kcal/mol): -1713.297862844
Atomization free energy at 298.15 K (kcal/mol): -1577.701325561