Molecule SMILES: COc1cnc(nn1)O
Rotational constants A, B, C (GHz): 5.19577, 1.09313, 0.90828
Dipole moment mu (Debye): 2.8195
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1204.3653
Zero-point vibrational energy (Hartree): 0.101588
Internal energy at 0 K (Hartree): -470.018312
Internal energy at 298.15 K (Hartree): -470.010708
Enthalpy at 298.15 K (Hartree): -470.009764
Free energy at 298.15 K (Hartree): -470.050688
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1411.341787062
Atomization energy at 298.15 K (kcal/mol): -1419.0124570781
Atomization enthalpy at 298.15 K (kcal/mol): -1426.7163850711
Atomization free energy at 298.15 K (kcal/mol): -1314.65018027