Molecule SMILES: C1CC2OCCNC2=N1
Rotational constants A, B, C (GHz): 3.15027, 1.58304, 1.14924
Dipole moment mu (Debye): 2.1046
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1074.4347
Zero-point vibrational energy (Hartree): 0.163305
Internal energy at 0 K (Hartree): -419.225022
Internal energy at 298.15 K (Hartree): -419.217549
Enthalpy at 298.15 K (Hartree): -419.216605
Free energy at 298.15 K (Hartree): -419.257058
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1825.6489567311
Atomization energy at 298.15 K (kcal/mol): -1837.845849164
Atomization enthalpy at 298.15 K (kcal/mol): -1848.514757182
Atomization free energy at 298.15 K (kcal/mol): -1695.88072304