Molecule SMILES: CC(O)C1=NNN=C1N
Rotational constants A, B, C (GHz): 2.62312, 1.48775, 0.99608
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1158.4569
Zero-point vibrational energy (Hartree): 0.137636
Internal energy at 0 K (Hartree): -451.332283
Internal energy at 298.15 K (Hartree): -451.323537
Enthalpy at 298.15 K (Hartree): -451.322593
Free energy at 298.15 K (Hartree): -451.365596
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1595.747856892
Atomization energy at 298.15 K (kcal/mol): -1605.367569862
Atomization enthalpy at 298.15 K (kcal/mol): -1614.85048587
Atomization free energy at 298.15 K (kcal/mol): -1479.5357001281