Molecule SMILES: C1C2COC=NCCN12
Rotational constants A, B, C (GHz): 2.4855, 1.73145, 1.12705
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1085.562
Zero-point vibrational energy (Hartree): 0.161721
Internal energy at 0 K (Hartree): -419.166717
Internal energy at 298.15 K (Hartree): -419.159055
Enthalpy at 298.15 K (Hartree): -419.158111
Free energy at 298.15 K (Hartree): -419.198798
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1789.062044486
Atomization energy at 298.15 K (kcal/mol): -1801.140337718
Atomization enthalpy at 298.15 K (kcal/mol): -1811.809245736
Atomization free energy at 298.15 K (kcal/mol): -1659.3220487