Molecule SMILES: CC1OC1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.99689, 1.11806, 1.00589
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1184.5431
Zero-point vibrational energy (Hartree): 0.125964
Internal energy at 0 K (Hartree): -434.050453
Internal energy at 298.15 K (Hartree): -434.042684
Enthalpy at 298.15 K (Hartree): -434.04174
Free energy at 298.15 K (Hartree): -434.08352
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1567.84378668
Atomization energy at 298.15 K (kcal/mol): -1577.188650708
Atomization enthalpy at 298.15 K (kcal/mol): -1586.078570711
Atomization free energy at 298.15 K (kcal/mol): -1458.4708505071