Molecule SMILES: CC1C2NC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.3906, 1.94297, 1.51641
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 945.4994
Zero-point vibrational energy (Hartree): 0.149948
Internal energy at 0 K (Hartree): -401.959029
Internal energy at 298.15 K (Hartree): -401.951711
Enthalpy at 298.15 K (Hartree): -401.950767
Free energy at 298.15 K (Hartree): -401.990555
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1807.682746552
Atomization energy at 298.15 K (kcal/mol): -1819.088977645
Atomization enthalpy at 298.15 K (kcal/mol): -1829.164889658
Atomization free energy at 298.15 K (kcal/mol): -1684.588071076