Molecule SMILES: CC1C=CCC1(O)CO
Rotational constants A, B, C (GHz): 2.41467, 1.42281, 1.1465
Dipole moment mu (Debye): 2.2371
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1168.7709
Zero-point vibrational energy (Hartree): 0.181847
Internal energy at 0 K (Hartree): -424.235443
Internal energy at 298.15 K (Hartree): -424.226021
Enthalpy at 298.15 K (Hartree): -424.225077
Free energy at 298.15 K (Hartree): -424.269219
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -1992.720717945
Atomization energy at 298.15 K (kcal/mol): -2005.4723283341
Atomization enthalpy at 298.15 K (kcal/mol): -2017.327228362
Atomization free energy at 298.15 K (kcal/mol): -1851.0335783081