Molecule SMILES: CC(CO)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.09922, 0.95464, 0.83195
Dipole moment mu (Debye): 2.0585
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1421.5559
Zero-point vibrational energy (Hartree): 0.157368
Internal energy at 0 K (Hartree): -456.366589
Internal energy at 298.15 K (Hartree): -456.356068
Enthalpy at 298.15 K (Hartree): -456.355124
Free energy at 298.15 K (Hartree): -456.402508
Heat capacity at 298.15 K (cal/mol K): 37.563
Atomization energy at 0 K (kcal/mol): -1777.8076705711
Atomization energy at 298.15 K (kcal/mol): -1788.091288063
Atomization enthalpy at 298.15 K (kcal/mol): -1798.760196081
Atomization free energy at 298.15 K (kcal/mol): -1650.2200306551