Molecule SMILES: CC1COC2=NNN=C12
Rotational constants A, B, C (GHz): 3.08267, 1.65284, 1.13384
Dipole moment mu (Debye): 2.0988
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1036.9577
Zero-point vibrational energy (Hartree): 0.127249
Internal energy at 0 K (Hartree): -434.061825
Internal energy at 298.15 K (Hartree): -434.054387
Enthalpy at 298.15 K (Hartree): -434.053443
Free energy at 298.15 K (Hartree): -434.094056
Heat capacity at 298.15 K (cal/mol K): 27.772
Atomization energy at 0 K (kcal/mol): -1574.979819028
Atomization energy at 298.15 K (kcal/mol): -1584.532388535
Atomization enthalpy at 298.15 K (kcal/mol): -1593.422308538
Atomization free energy at 298.15 K (kcal/mol): -1465.082285331