Molecule SMILES: CCc1c(nc([nH]1)C)O
Rotational constants A, B, C (GHz): 2.43763, 1.27446, 0.88912
Dipole moment mu (Debye): 2.769
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1346.3535
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -419.267522
Internal energy at 298.15 K (Hartree): -419.257786
Enthalpy at 298.15 K (Hartree): -419.256841
Free energy at 298.15 K (Hartree): -419.302885
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1852.318089231
Atomization energy at 298.15 K (kcal/mol): -1863.0949287971
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7632093061
Atomization free energy at 298.15 K (kcal/mol): -1724.6375779831