Molecule SMILES: OC1CN2C1C=CC2=O
Rotational constants A, B, C (GHz): 2.74814, 1.69258, 1.36812
Dipole moment mu (Debye): 4.258
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 959.7135
Zero-point vibrational energy (Hartree): 0.125805
Internal energy at 0 K (Hartree): -437.897783
Internal energy at 298.15 K (Hartree): -437.890438
Enthalpy at 298.15 K (Hartree): -437.889494
Free energy at 298.15 K (Hartree): -437.929771
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1632.917097489
Atomization energy at 298.15 K (kcal/mol): -1642.528652842
Atomization enthalpy at 298.15 K (kcal/mol): -1651.418572845
Atomization free energy at 298.15 K (kcal/mol): -1523.227269271