Molecule SMILES: C1OCC2=CCCCC12
Rotational constants A, B, C (GHz): 3.26652, 1.37191, 1.02802
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1188.6423
Zero-point vibrational energy (Hartree): 0.186143
Internal energy at 0 K (Hartree): -387.116512
Internal energy at 298.15 K (Hartree): -387.108875
Enthalpy at 298.15 K (Hartree): -387.107931
Free energy at 298.15 K (Hartree): -387.148583
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -2054.7662978291
Atomization energy at 298.15 K (kcal/mol): -2068.6386392921
Atomization enthalpy at 298.15 K (kcal/mol): -2080.49353932
Atomization free energy at 298.15 K (kcal/mol): -1912.265279019