Molecule SMILES: CCc1c(n(cn1)C)O
Rotational constants A, B, C (GHz): 3.14311, 1.20079, 0.92722
Dipole moment mu (Debye): 2.8427
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1302.5887
Zero-point vibrational energy (Hartree): 0.159007
Internal energy at 0 K (Hartree): -419.249313
Internal energy at 298.15 K (Hartree): -419.239526
Enthalpy at 298.15 K (Hartree): -419.238582
Free energy at 298.15 K (Hartree): -419.284734
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1840.89177785
Atomization energy at 298.15 K (kcal/mol): -1851.6366144571
Atomization enthalpy at 298.15 K (kcal/mol): -1862.3055224751
Atomization free energy at 298.15 K (kcal/mol): -1713.2476621241