Molecule SMILES: CCc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.12564, 1.83502, 1.26008
Dipole moment mu (Debye): 1.3152
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 965.0519
Zero-point vibrational energy (Hartree): 0.131525
Internal energy at 0 K (Hartree): -379.941971
Internal energy at 298.15 K (Hartree): -379.933825
Enthalpy at 298.15 K (Hartree): -379.93288
Free energy at 298.15 K (Hartree): -379.975849
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1552.2225776341
Atomization energy at 298.15 K (kcal/mol): -1561.3308707691
Atomization enthalpy at 298.15 K (kcal/mol): -1570.220790772
Atomization free energy at 298.15 K (kcal/mol): -1446.108295698