Molecule SMILES: CC1=C(NC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.05582, 1.31581, 0.98388
Dipole moment mu (Debye): 2.4001
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1188.0016
Zero-point vibrational energy (Hartree): 0.137014
Internal energy at 0 K (Hartree): -418.029156
Internal energy at 298.15 K (Hartree): -418.020899
Enthalpy at 298.15 K (Hartree): -418.019955
Free energy at 298.15 K (Hartree): -418.062676
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1703.083898851
Atomization energy at 298.15 K (kcal/mol): -1713.01171874
Atomization enthalpy at 298.15 K (kcal/mol): -1722.494634748
Atomization free energy at 298.15 K (kcal/mol): -1587.617850288