Molecule SMILES: OC12CCNC1=NCC2
Rotational constants A, B, C (GHz): 2.79008, 1.70488, 1.34953
Dipole moment mu (Debye): 1.7747
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1006.5403
Zero-point vibrational energy (Hartree): 0.16202
Internal energy at 0 K (Hartree): -419.2308
Internal energy at 298.15 K (Hartree): -419.222821
Enthalpy at 298.15 K (Hartree): -419.221877
Free energy at 298.15 K (Hartree): -419.262878
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1829.274703733
Atomization energy at 298.15 K (kcal/mol): -1841.1540766121
Atomization enthalpy at 298.15 K (kcal/mol): -1851.82298463
Atomization free energy at 298.15 K (kcal/mol): -1699.5328254201