Molecule SMILES: CCc1c(c(n[nH]1)C)O
Rotational constants A, B, C (GHz): 2.98911, 1.19463, 0.92202
Dipole moment mu (Debye): 0.9849
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1315.382
Zero-point vibrational energy (Hartree): 0.15884
Internal energy at 0 K (Hartree): -419.239023
Internal energy at 298.15 K (Hartree): -419.229062
Enthalpy at 298.15 K (Hartree): -419.228118
Free energy at 298.15 K (Hartree): -419.274638
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1834.43471024
Atomization energy at 298.15 K (kcal/mol): -1845.070360281
Atomization enthalpy at 298.15 K (kcal/mol): -1855.739268299
Atomization free energy at 298.15 K (kcal/mol): -1706.91233126