Molecule SMILES: Cc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 7.08496, 2.09405, 1.63277
Dipole moment mu (Debye): 2.3274
Isotropic polarizability alpha (Bohr^3): 55.95
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 726.3185
Zero-point vibrational energy (Hartree): 0.103349
Internal energy at 0 K (Hartree): -340.685408
Internal energy at 298.15 K (Hartree): -340.678933
Enthalpy at 298.15 K (Hartree): -340.677989
Free energy at 298.15 K (Hartree): -340.715468
Heat capacity at 298.15 K (cal/mol K): 23.91
Atomization energy at 0 K (kcal/mol): -1295.417656929
Atomization energy at 298.15 K (kcal/mol): -1302.908231862
Atomization enthalpy at 298.15 K (kcal/mol): -1310.020418868
Atomization free energy at 298.15 K (kcal/mol): -1209.405625808