Molecule SMILES: CC1=CCCC1(C)CO
Rotational constants A, B, C (GHz): 2.07809, 1.48004, 1.22271
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1197.4588
Zero-point vibrational energy (Hartree): 0.204966
Internal energy at 0 K (Hartree): -388.310799
Internal energy at 298.15 K (Hartree): -388.300783
Enthalpy at 298.15 K (Hartree): -388.299839
Free energy at 298.15 K (Hartree): -388.345036
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -2176.340518998
Atomization energy at 298.15 K (kcal/mol): -2190.4971220381
Atomization enthalpy at 298.15 K (kcal/mol): -2203.538014076
Atomization free energy at 298.15 K (kcal/mol): -2021.8277229101