Molecule SMILES: COc1ncc(=O)on1
Rotational constants A, B, C (GHz): 5.02221, 1.12124, 0.92193
Dipole moment mu (Debye): 3.0547
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1174.6359
Zero-point vibrational energy (Hartree): 0.088563
Internal energy at 0 K (Hartree): -489.867489
Internal energy at 298.15 K (Hartree): -489.859892
Enthalpy at 298.15 K (Hartree): -489.858948
Free energy at 298.15 K (Hartree): -489.900037
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1328.96993565
Atomization energy at 298.15 K (kcal/mol): -1335.756445485
Atomization enthalpy at 298.15 K (kcal/mol): -1342.867377473
Atomization free energy at 298.15 K (kcal/mol): -1239.123824539