Molecule SMILES: c1[nH]c2c(n1)C=CC2=O
Rotational constants A, B, C (GHz): 3.50837, 1.69965, 1.14497
Dipole moment mu (Debye): 1.9866
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1306
Electronic spatial extent r2 (Bohr^2): 961.3112
Zero-point vibrational energy (Hartree): 0.092713
Internal energy at 0 K (Hartree): -415.65399
Internal energy at 298.15 K (Hartree): -415.647663
Enthalpy at 298.15 K (Hartree): -415.646719
Free energy at 298.15 K (Hartree): -415.684777
Heat capacity at 298.15 K (cal/mol K): 24.547
Atomization energy at 0 K (kcal/mol): -1468.3490971851
Atomization energy at 298.15 K (kcal/mol): -1475.9337984681
Atomization enthalpy at 298.15 K (kcal/mol): -1483.044730456
Atomization free energy at 298.15 K (kcal/mol): -1377.909990069