Molecule SMILES: CCC1(C)CC=CCO1
Rotational constants A, B, C (GHz): 2.96589, 1.24508, 1.11365
Dipole moment mu (Debye): 1.054
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1238.7532
Zero-point vibrational energy (Hartree): 0.20547
Internal energy at 0 K (Hartree): -388.308328
Internal energy at 298.15 K (Hartree): -388.298951
Enthalpy at 298.15 K (Hartree): -388.298007
Free energy at 298.15 K (Hartree): -388.341823
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -2174.7899442591
Atomization energy at 298.15 K (kcal/mol): -2189.3475255501
Atomization enthalpy at 298.15 K (kcal/mol): -2202.388417588
Atomization free energy at 298.15 K (kcal/mol): -2019.811536493