Molecule SMILES: C(C1CO1)C1CCC=C1
Rotational constants A, B, C (GHz): 4.80815, 0.8041, 0.75071
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1563.6796
Zero-point vibrational energy (Hartree): 0.183427
Internal energy at 0 K (Hartree): -387.079927
Internal energy at 298.15 K (Hartree): -387.0713
Enthalpy at 298.15 K (Hartree): -387.070356
Free energy at 298.15 K (Hartree): -387.114236
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -2031.808881064
Atomization energy at 298.15 K (kcal/mol): -2045.059988617
Atomization enthalpy at 298.15 K (kcal/mol): -2056.914888645
Atomization free energy at 298.15 K (kcal/mol): -1890.712227396