Molecule SMILES: c1cc2n(c1)C=CC2=O
Rotational constants A, B, C (GHz): 3.5411, 1.70985, 1.15308
Dipole moment mu (Debye): 4.1178
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 973.4501
Zero-point vibrational energy (Hartree): 0.103844
Internal energy at 0 K (Hartree): -399.608662
Internal energy at 298.15 K (Hartree): -399.602283
Enthalpy at 298.15 K (Hartree): -399.601338
Free energy at 298.15 K (Hartree): -399.639435
Heat capacity at 298.15 K (cal/mol K): 25.249
Atomization energy at 0 K (kcal/mol): -1588.509540577
Atomization energy at 298.15 K (kcal/mol): -1596.9507916451
Atomization enthalpy at 298.15 K (kcal/mol): -1604.654092129
Atomization free energy at 298.15 K (kcal/mol): -1491.684274368