Molecule SMILES: OC1CC1C1=NNN=N1
Rotational constants A, B, C (GHz): 3.96701, 1.22814, 1.06104
Dipole moment mu (Debye): 2.9066
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1099.9242
Zero-point vibrational energy (Hartree): 0.114795
Internal energy at 0 K (Hartree): -450.093541
Internal energy at 298.15 K (Hartree): -450.086329
Enthalpy at 298.15 K (Hartree): -450.085385
Free energy at 298.15 K (Hartree): -450.125652
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1446.2777231281
Atomization energy at 298.15 K (kcal/mol): -1455.082929416
Atomization enthalpy at 298.15 K (kcal/mol): -1463.379853414
Atomization free energy at 298.15 K (kcal/mol): -1342.682262318