Molecule SMILES: CC1COC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.11399, 1.61592, 1.11806
Dipole moment mu (Debye): 5.9896
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1046.596
Zero-point vibrational energy (Hartree): 0.126924
Internal energy at 0 K (Hartree): -434.050217
Internal energy at 298.15 K (Hartree): -434.04287
Enthalpy at 298.15 K (Hartree): -434.041926
Free energy at 298.15 K (Hartree): -434.082374
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1567.695694556
Atomization energy at 298.15 K (kcal/mol): -1577.305367382
Atomization enthalpy at 298.15 K (kcal/mol): -1586.195287385
Atomization free energy at 298.15 K (kcal/mol): -1457.751725193