Molecule SMILES: Cc1cnc(c(n1)O)C
Rotational constants A, B, C (GHz): 3.1269, 1.39796, 0.9777
Dipole moment mu (Debye): 1.412
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1192.7907
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -418.087069
Internal energy at 298.15 K (Hartree): -418.078541
Enthalpy at 298.15 K (Hartree): -418.077596
Free energy at 298.15 K (Hartree): -418.120352
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1739.424827568
Atomization energy at 298.15 K (kcal/mol): -1749.182592518
Atomization enthalpy at 298.15 K (kcal/mol): -1758.664881017
Atomization free energy at 298.15 K (kcal/mol): -1623.8100593721