Molecule SMILES: OC12CC3C1N3C2=N
Rotational constants A, B, C (GHz): 3.12688, 2.75893, 1.87717
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 717.5167
Zero-point vibrational energy (Hartree): 0.107915
Internal energy at 0 K (Hartree): -378.654738
Internal energy at 298.15 K (Hartree): -378.648431
Enthalpy at 298.15 K (Hartree): -378.647486
Free energy at 298.15 K (Hartree): -378.684844
Heat capacity at 298.15 K (cal/mol K): 25.036
Atomization energy at 0 K (kcal/mol): -1372.3239049511
Atomization energy at 298.15 K (kcal/mol): -1380.8090816491
Atomization enthalpy at 298.15 K (kcal/mol): -1388.513009642
Atomization free energy at 298.15 K (kcal/mol): -1277.2136208391