Molecule SMILES: CCc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 4.6538, 1.38201, 1.12174
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1053.838
Zero-point vibrational energy (Hartree): 0.131787
Internal energy at 0 K (Hartree): -379.971876
Internal energy at 298.15 K (Hartree): -379.964031
Enthalpy at 298.15 K (Hartree): -379.963087
Free energy at 298.15 K (Hartree): -380.004859
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1570.988234279
Atomization energy at 298.15 K (kcal/mol): -1580.285407623
Atomization enthalpy at 298.15 K (kcal/mol): -1589.175955135
Atomization free energy at 298.15 K (kcal/mol): -1464.312331788