Molecule SMILES: CC1=C(N)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.41209, 1.73116, 1.01466
Dipole moment mu (Debye): 3.6619
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1103.4857
Zero-point vibrational energy (Hartree): 0.112728
Internal energy at 0 K (Hartree): -454.021785
Internal energy at 298.15 K (Hartree): -454.013201
Enthalpy at 298.15 K (Hartree): -454.012257
Free energy at 298.15 K (Hartree): -454.055524
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1562.1252971631
Atomization energy at 298.15 K (kcal/mol): -1570.070188612
Atomization enthalpy at 298.15 K (kcal/mol): -1578.36711261
Atomization free energy at 298.15 K (kcal/mol): -1459.911611171