Molecule SMILES: Cc1cnc(o1)OC=O
Rotational constants A, B, C (GHz): 6.51662, 0.87164, 0.77565
Dipole moment mu (Debye): 4.1063
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1389.7455
Zero-point vibrational energy (Hartree): 0.100065
Internal energy at 0 K (Hartree): -473.879886
Internal energy at 298.15 K (Hartree): -473.871696
Enthalpy at 298.15 K (Hartree): -473.870752
Free energy at 298.15 K (Hartree): -473.913718
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1485.3533360671
Atomization energy at 298.15 K (kcal/mol): -1492.656913318
Atomization enthalpy at 298.15 K (kcal/mol): -1500.360841311
Atomization free energy at 298.15 K (kcal/mol): -1389.935572545