Molecule SMILES: CCc1cc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.41054, 1.05805, 0.8624
Dipole moment mu (Debye): 2.511
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1384.3809
Zero-point vibrational energy (Hartree): 0.158993
Internal energy at 0 K (Hartree): -419.237342
Internal energy at 298.15 K (Hartree): -419.227582
Enthalpy at 298.15 K (Hartree): -419.226637
Free energy at 298.15 K (Hartree): -419.273109
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -1833.379867611
Atomization energy at 298.15 K (kcal/mol): -1844.141646961
Atomization enthalpy at 298.15 K (kcal/mol): -1854.80992747
Atomization free energy at 298.15 K (kcal/mol): -1705.952869999