Molecule SMILES: OC12CNC1=NCCC2
Rotational constants A, B, C (GHz): 2.58297, 1.75841, 1.30402
Dipole moment mu (Debye): 1.7516
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1021.9852
Zero-point vibrational energy (Hartree): 0.162033
Internal energy at 0 K (Hartree): -419.201718
Internal energy at 298.15 K (Hartree): -419.19396
Enthalpy at 298.15 K (Hartree): -419.193016
Free energy at 298.15 K (Hartree): -419.233493
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1811.0254869951
Atomization energy at 298.15 K (kcal/mol): -1823.0435393631
Atomization enthalpy at 298.15 K (kcal/mol): -1833.712447381
Atomization free energy at 298.15 K (kcal/mol): -1681.093473455