Molecule SMILES: NC1=C(NC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.16926, 1.3056, 0.98573
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1162.0115
Zero-point vibrational energy (Hartree): 0.12627
Internal energy at 0 K (Hartree): -434.076608
Internal energy at 298.15 K (Hartree): -434.068561
Enthalpy at 298.15 K (Hartree): -434.067617
Free energy at 298.15 K (Hartree): -434.109669
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1584.256284575
Atomization energy at 298.15 K (kcal/mol): -1593.426701101
Atomization enthalpy at 298.15 K (kcal/mol): -1602.316621104
Atomization free energy at 298.15 K (kcal/mol): -1474.879583348