Molecule SMILES: CCc1c(c[nH]c1O)C
Rotational constants A, B, C (GHz): 1.86886, 1.70892, 0.9613
Dipole moment mu (Debye): 0.6697
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1263.7768
Zero-point vibrational energy (Hartree): 0.169954
Internal energy at 0 K (Hartree): -403.194574
Internal energy at 298.15 K (Hartree): -403.184501
Enthalpy at 298.15 K (Hartree): -403.183556
Free energy at 298.15 K (Hartree): -403.229545
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -1955.146734043
Atomization energy at 298.15 K (kcal/mol): -1966.6012833291
Atomization enthalpy at 298.15 K (kcal/mol): -1977.862559843
Atomization free energy at 298.15 K (kcal/mol): -1820.8428653