Molecule SMILES: C1C2COC3=C2N1N=N3
Rotational constants A, B, C (GHz): 3.16056, 2.33062, 1.54931
Dipole moment mu (Debye): 5.1922
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 802.1984
Zero-point vibrational energy (Hartree): 0.103002
Internal energy at 0 K (Hartree): -432.74096
Internal energy at 298.15 K (Hartree): -432.734958
Enthalpy at 298.15 K (Hartree): -432.734014
Free energy at 298.15 K (Hartree): -432.771225
Heat capacity at 298.15 K (cal/mol K): 23.837
Atomization energy at 0 K (kcal/mol): -1373.976763657
Atomization energy at 298.15 K (kcal/mol): -1382.6533306
Atomization enthalpy at 298.15 K (kcal/mol): -1390.357258593
Atomization free energy at 298.15 K (kcal/mol): -1276.216509038