Molecule SMILES: Cn1cc(cn1)O
Rotational constants A, B, C (GHz): 7.40863, 2.06036, 1.62881
Dipole moment mu (Debye): 0.8201
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 725.2407
Zero-point vibrational energy (Hartree): 0.102836
Internal energy at 0 K (Hartree): -340.646339
Internal energy at 298.15 K (Hartree): -340.639599
Enthalpy at 298.15 K (Hartree): -340.638655
Free energy at 298.15 K (Hartree): -340.677607
Heat capacity at 298.15 K (cal/mol K): 23.655
Atomization energy at 0 K (kcal/mol): -1270.901507808
Atomization energy at 298.15 K (kcal/mol): -1278.225792856
Atomization enthalpy at 298.15 K (kcal/mol): -1285.337979862
Atomization free energy at 298.15 K (kcal/mol): -1185.647507559