Molecule SMILES: O=C1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.63891, 2.10257, 1.62173
Dipole moment mu (Debye): 2.6448
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 812.1742
Zero-point vibrational energy (Hartree): 0.131767
Internal energy at 0 K (Hartree): -346.62567
Internal energy at 298.15 K (Hartree): -346.61919
Enthalpy at 298.15 K (Hartree): -346.618245
Free energy at 298.15 K (Hartree): -346.656474
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1651.2918160271
Atomization energy at 298.15 K (kcal/mol): -1661.446794174
Atomization enthalpy at 298.15 K (kcal/mol): -1670.336714177
Atomization free energy at 298.15 K (kcal/mol): -1543.8647852631