Molecule SMILES: O=C1NC2CC2NC=C1
Rotational constants A, B, C (GHz): 2.85553, 1.60035, 1.08948
Dipole moment mu (Debye): 5.5251
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1075.4303
Zero-point vibrational energy (Hartree): 0.139525
Internal energy at 0 K (Hartree): -418.026146
Internal energy at 298.15 K (Hartree): -418.018718
Enthalpy at 298.15 K (Hartree): -418.017774
Free energy at 298.15 K (Hartree): -418.058042
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1701.195096761
Atomization energy at 298.15 K (kcal/mol): -1711.643121611
Atomization enthalpy at 298.15 K (kcal/mol): -1721.126037619
Atomization free energy at 298.15 K (kcal/mol): -1584.7099735821