Molecule SMILES: OC1CC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.84446, 1.60003, 1.21189
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1045.4296
Zero-point vibrational energy (Hartree): 0.162693
Internal energy at 0 K (Hartree): -419.157864
Internal energy at 298.15 K (Hartree): -419.150456
Enthalpy at 298.15 K (Hartree): -419.149511
Free energy at 298.15 K (Hartree): -419.189452
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1783.5067073091
Atomization energy at 298.15 K (kcal/mol): -1795.7443878271
Atomization enthalpy at 298.15 K (kcal/mol): -1806.412668336
Atomization free energy at 298.15 K (kcal/mol): -1653.457349586