Molecule SMILES: C1C2NCCN=COC12
Rotational constants A, B, C (GHz): 2.48843, 1.84594, 1.23373
Dipole moment mu (Debye): 2.8317
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1033.9241
Zero-point vibrational energy (Hartree): 0.16218
Internal energy at 0 K (Hartree): -419.175658
Internal energy at 298.15 K (Hartree): -419.16814
Enthalpy at 298.15 K (Hartree): -419.167196
Free energy at 298.15 K (Hartree): -419.207354
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1794.672602455
Atomization energy at 298.15 K (kcal/mol): -1806.841256983
Atomization enthalpy at 298.15 K (kcal/mol): -1817.510165001
Atomization free energy at 298.15 K (kcal/mol): -1664.691015704