Molecule SMILES: NC1=CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 4.08329, 1.09029, 0.91437
Dipole moment mu (Debye): 3.1798
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1246.3079
Zero-point vibrational energy (Hartree): 0.126189
Internal energy at 0 K (Hartree): -434.075106
Internal energy at 298.15 K (Hartree): -434.06708
Enthalpy at 298.15 K (Hartree): -434.066135
Free energy at 298.15 K (Hartree): -434.108054
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1583.313766057
Atomization energy at 298.15 K (kcal/mol): -1592.497360272
Atomization enthalpy at 298.15 K (kcal/mol): -1601.386652766
Atomization free energy at 298.15 K (kcal/mol): -1473.866156313