Molecule SMILES: CC1CC2=C(O1)N=NN2
Rotational constants A, B, C (GHz): 4.54745, 1.29183, 1.05458
Dipole moment mu (Debye): 5.8759
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1102.2781
Zero-point vibrational energy (Hartree): 0.126779
Internal energy at 0 K (Hartree): -434.055672
Internal energy at 298.15 K (Hartree): -434.048405
Enthalpy at 298.15 K (Hartree): -434.047461
Free energy at 298.15 K (Hartree): -434.087802
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1571.1187561511
Atomization energy at 298.15 K (kcal/mol): -1580.7786296971
Atomization enthalpy at 298.15 K (kcal/mol): -1589.6685497
Atomization free energy at 298.15 K (kcal/mol): -1461.1578440451