Molecule SMILES: Cc1cnc(cc1O)F
Rotational constants A, B, C (GHz): 3.17134, 1.32011, 0.93758
Dipole moment mu (Debye): 4.2296
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1157.5546
Zero-point vibrational energy (Hartree): 0.112792
Internal energy at 0 K (Hartree): -461.986445
Internal energy at 298.15 K (Hartree): -461.978742
Enthalpy at 298.15 K (Hartree): -461.977798
Free energy at 298.15 K (Hartree): -462.018549
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1591.993470545
Atomization energy at 298.15 K (kcal/mol): -1600.4918249321
Atomization enthalpy at 298.15 K (kcal/mol): -1608.7887489301
Atomization free energy at 298.15 K (kcal/mol): -1489.149138008