Molecule SMILES: CC1=CCCC1(C)O
Rotational constants A, B, C (GHz): 2.42483, 2.21363, 1.55216
Dipole moment mu (Debye): 1.4261
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 938.3548
Zero-point vibrational energy (Hartree): 0.176118
Internal energy at 0 K (Hartree): -349.029916
Internal energy at 298.15 K (Hartree): -349.021187
Enthalpy at 298.15 K (Hartree): -349.020243
Free energy at 298.15 K (Hartree): -349.062452
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1904.2745794131
Atomization energy at 298.15 K (kcal/mol): -1916.5725007951
Atomization enthalpy at 298.15 K (kcal/mol): -1927.835032327
Atomization free energy at 298.15 K (kcal/mol): -1771.1924706931