Molecule SMILES: CC(O)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.36159, 1.54444, 1.19561
Dipole moment mu (Debye): 3.7887
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1010.4736
Zero-point vibrational energy (Hartree): 0.129006
Internal energy at 0 K (Hartree): -417.084539
Internal energy at 298.15 K (Hartree): -417.075598
Enthalpy at 298.15 K (Hartree): -417.074654
Free energy at 298.15 K (Hartree): -417.118042
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1505.0094279831
Atomization energy at 298.15 K (kcal/mol): -1513.618223954
Atomization enthalpy at 298.15 K (kcal/mol): -1522.508771466
Atomization free energy at 298.15 K (kcal/mol): -1398.4038065