Molecule SMILES: CCN1C(=N)OC=C1N
Rotational constants A, B, C (GHz): 1.99422, 1.89913, 1.06544
Dipole moment mu (Debye): 4.1469
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1136.6202
Zero-point vibrational energy (Hartree): 0.148199
Internal energy at 0 K (Hartree): -435.287138
Internal energy at 298.15 K (Hartree): -435.278012
Enthalpy at 298.15 K (Hartree): -435.277068
Free energy at 298.15 K (Hartree): -435.321483
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1716.023134431
Atomization energy at 298.15 K (kcal/mol): -1726.293574234
Atomization enthalpy at 298.15 K (kcal/mol): -1736.369486247
Atomization free energy at 298.15 K (kcal/mol): -1594.081192988