Molecule SMILES: CC1OC11CCCC=C1
Rotational constants A, B, C (GHz): 3.40085, 1.1759, 1.01238
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1265.1543
Zero-point vibrational energy (Hartree): 0.183278
Internal energy at 0 K (Hartree): -387.100755
Internal energy at 298.15 K (Hartree): -387.092203
Enthalpy at 298.15 K (Hartree): -387.091259
Free energy at 298.15 K (Hartree): -387.133811
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -2044.878638516
Atomization energy at 298.15 K (kcal/mol): -2058.176809244
Atomization enthalpy at 298.15 K (kcal/mol): -2070.031709272
Atomization free energy at 298.15 K (kcal/mol): -1902.995716071