Molecule SMILES: Cc1c(n(nc1O)C)C
Rotational constants A, B, C (GHz): 2.34372, 1.58706, 0.96359
Dipole moment mu (Debye): 2.3102
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1229.0656
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -419.247008
Internal energy at 298.15 K (Hartree): -419.236877
Enthalpy at 298.15 K (Hartree): -419.235933
Free energy at 298.15 K (Hartree): -419.282987
Heat capacity at 298.15 K (cal/mol K): 35.315
Atomization energy at 0 K (kcal/mol): -1839.445369605
Atomization energy at 298.15 K (kcal/mol): -1849.974343116
Atomization enthalpy at 298.15 K (kcal/mol): -1860.643251134
Atomization free energy at 298.15 K (kcal/mol): -1712.151403901