Molecule SMILES: CC1CNC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.1243, 1.7446, 1.00884
Dipole moment mu (Debye): 5.6557
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1182.5983
Zero-point vibrational energy (Hartree): 0.161145
Internal energy at 0 K (Hartree): -419.223927
Internal energy at 298.15 K (Hartree): -419.215291
Enthalpy at 298.15 K (Hartree): -419.214346
Free energy at 298.15 K (Hartree): -419.257222
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1824.9618343761
Atomization energy at 298.15 K (kcal/mol): -1836.428933842
Atomization enthalpy at 298.15 K (kcal/mol): -1847.097214351
Atomization free energy at 298.15 K (kcal/mol): -1695.9836345161