Molecule SMILES: CCc1c(cc[nH]1)CO
Rotational constants A, B, C (GHz): 2.08356, 1.35329, 0.89672
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1344.26
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -403.1844
Internal energy at 298.15 K (Hartree): -403.174744
Enthalpy at 298.15 K (Hartree): -403.1738
Free energy at 298.15 K (Hartree): -403.220651
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1948.762457477
Atomization energy at 298.15 K (kcal/mol): -1960.478678016
Atomization enthalpy at 298.15 K (kcal/mol): -1971.740582039
Atomization free energy at 298.15 K (kcal/mol): -1815.261800254