Molecule SMILES: Cn1cc(cnc1=O)O
Rotational constants A, B, C (GHz): 3.27151, 1.40347, 0.98814
Dipole moment mu (Debye): 4.9118
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1121.6202
Zero-point vibrational energy (Hartree): 0.113066
Internal energy at 0 K (Hartree): -453.999722
Internal energy at 298.15 K (Hartree): -453.991555
Enthalpy at 298.15 K (Hartree): -453.990611
Free energy at 298.15 K (Hartree): -454.032633
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1548.2805660961
Atomization energy at 298.15 K (kcal/mol): -1556.487128798
Atomization enthalpy at 298.15 K (kcal/mol): -1564.784052796
Atomization free energy at 298.15 K (kcal/mol): -1445.547302652