Molecule SMILES: CCc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.68945, 1.22736, 1.09891
Dipole moment mu (Debye): 2.4802
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1086.7345
Zero-point vibrational energy (Hartree): 0.131865
Internal energy at 0 K (Hartree): -379.953786
Internal energy at 298.15 K (Hartree): -379.94592
Enthalpy at 298.15 K (Hartree): -379.944976
Free energy at 298.15 K (Hartree): -379.986632
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1559.636596469
Atomization energy at 298.15 K (kcal/mol): -1568.9205921241
Atomization enthalpy at 298.15 K (kcal/mol): -1577.811139636
Atomization free energy at 298.15 K (kcal/mol): -1452.874725245