Molecule SMILES: CC(CO)C1=NNN=N1
Rotational constants A, B, C (GHz): 3.97789, 0.93885, 0.91724
Dipole moment mu (Debye): 1.5342
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1309.7606
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -451.309921
Internal energy at 298.15 K (Hartree): -451.301068
Enthalpy at 298.15 K (Hartree): -451.300124
Free energy at 298.15 K (Hartree): -451.344596
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1581.715500634
Atomization energy at 298.15 K (kcal/mol): -1591.268070141
Atomization enthalpy at 298.15 K (kcal/mol): -1600.750986149
Atomization free energy at 298.15 K (kcal/mol): -1466.3580111281