Molecule SMILES: O=C1CC=CCC11CO1
Rotational constants A, B, C (GHz): 2.51375, 1.7415, 1.16584
Dipole moment mu (Debye): 3.7535
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1049.1075
Zero-point vibrational energy (Hartree): 0.135874
Internal energy at 0 K (Hartree): -421.832919
Internal energy at 298.15 K (Hartree): -421.82509
Enthalpy at 298.15 K (Hartree): -421.824146
Free energy at 298.15 K (Hartree): -421.865968
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1740.8185250571
Atomization energy at 298.15 K (kcal/mol): -1751.0155463071
Atomization enthalpy at 298.15 K (kcal/mol): -1760.498462315
Atomization free energy at 298.15 K (kcal/mol): -1625.417109921