Molecule SMILES: Cc1c(nc[nH]1)OC
Rotational constants A, B, C (GHz): 3.35167, 1.93045, 1.24402
Dipole moment mu (Debye): 2.5846
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 959.0194
Zero-point vibrational energy (Hartree): 0.131188
Internal energy at 0 K (Hartree): -379.95774
Internal energy at 298.15 K (Hartree): -379.949612
Enthalpy at 298.15 K (Hartree): -379.948668
Free energy at 298.15 K (Hartree): -379.990671
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1562.1177670551
Atomization energy at 298.15 K (kcal/mol): -1571.2373553521
Atomization enthalpy at 298.15 K (kcal/mol): -1580.127902864
Atomization free energy at 298.15 K (kcal/mol): -1455.4092340961