Molecule SMILES: C1CC2NCCN=C2O1
Rotational constants A, B, C (GHz): 3.31362, 1.52002, 1.10654
Dipole moment mu (Debye): 3.9253
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1098.3219
Zero-point vibrational energy (Hartree): 0.163934
Internal energy at 0 K (Hartree): -419.22378
Internal energy at 298.15 K (Hartree): -419.216601
Enthalpy at 298.15 K (Hartree): -419.215656
Free energy at 298.15 K (Hartree): -419.255298
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1824.869590553
Atomization energy at 298.15 K (kcal/mol): -1837.2509706321
Atomization enthalpy at 298.15 K (kcal/mol): -1847.919251141
Atomization free energy at 298.15 K (kcal/mol): -1694.7763072