Molecule SMILES: CCc1c(n[nH]n1)OC
Rotational constants A, B, C (GHz): 2.12668, 1.56499, 0.96359
Dipole moment mu (Debye): 1.051
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1239.7879
Zero-point vibrational energy (Hartree): 0.148384
Internal energy at 0 K (Hartree): -435.271996
Internal energy at 298.15 K (Hartree): -435.262812
Enthalpy at 298.15 K (Hartree): -435.261868
Free energy at 298.15 K (Hartree): -435.306624
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1706.521393153
Atomization energy at 298.15 K (kcal/mol): -1716.755437434
Atomization enthalpy at 298.15 K (kcal/mol): -1726.831349447
Atomization free energy at 298.15 K (kcal/mol): -1584.757036757