Molecule SMILES: O=C1NC=CC2NC12
Rotational constants A, B, C (GHz): 3.47523, 2.39531, 1.56735
Dipole moment mu (Debye): 3.0474
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 777.6904
Zero-point vibrational energy (Hartree): 0.11048
Internal energy at 0 K (Hartree): -378.739423
Internal energy at 298.15 K (Hartree): -378.733266
Enthalpy at 298.15 K (Hartree): -378.732321
Free energy at 298.15 K (Hartree): -378.769601
Heat capacity at 298.15 K (cal/mol K): 24.258
Atomization energy at 0 K (kcal/mol): -1425.464504616
Atomization energy at 298.15 K (kcal/mol): -1434.0438076641
Atomization enthalpy at 298.15 K (kcal/mol): -1441.747735657
Atomization free energy at 298.15 K (kcal/mol): -1330.399401152