Molecule SMILES: C1OC1C1=NNN=C1
Rotational constants A, B, C (GHz): 6.48834, 1.43065, 1.26955
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 905.689
Zero-point vibrational energy (Hartree): 0.098024
Internal energy at 0 K (Hartree): -394.756512
Internal energy at 298.15 K (Hartree): -394.750152
Enthalpy at 298.15 K (Hartree): -394.749208
Free energy at 298.15 K (Hartree): -394.787741
Heat capacity at 298.15 K (cal/mol K): 22.811
Atomization energy at 0 K (kcal/mol): -1287.583834573
Atomization energy at 298.15 K (kcal/mol): -1295.146573041
Atomization enthalpy at 298.15 K (kcal/mol): -1302.258132538
Atomization free energy at 298.15 K (kcal/mol): -1199.5556170351