Molecule SMILES: CC1=C(N)C(=N)OC1=O
Rotational constants A, B, C (GHz): 2.42094, 1.72844, 1.01501
Dipole moment mu (Debye): 4.5282
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1102.8971
Zero-point vibrational energy (Hartree): 0.112629
Internal energy at 0 K (Hartree): -454.025601
Internal energy at 298.15 K (Hartree): -454.016882
Enthalpy at 298.15 K (Hartree): -454.015937
Free energy at 298.15 K (Hartree): -454.059351
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1564.519871507
Atomization energy at 298.15 K (kcal/mol): -1572.380049241
Atomization enthalpy at 298.15 K (kcal/mol): -1580.67634573
Atomization free energy at 298.15 K (kcal/mol): -1462.313088114