Molecule SMILES: CCN1C(=N)ON=C1C
Rotational constants A, B, C (GHz): 2.03139, 1.84452, 1.04814
Dipole moment mu (Debye): 3.9685
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1154.8538
Zero-point vibrational energy (Hartree): 0.147393
Internal energy at 0 K (Hartree): -435.277463
Internal energy at 298.15 K (Hartree): -435.268451
Enthalpy at 298.15 K (Hartree): -435.267507
Free energy at 298.15 K (Hartree): -435.31154
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1709.951984856
Atomization energy at 298.15 K (kcal/mol): -1720.293960685
Atomization enthalpy at 298.15 K (kcal/mol): -1730.3698726981
Atomization free energy at 298.15 K (kcal/mol): -1587.841871001