Molecule SMILES: CCC1OC11CCC=C1
Rotational constants A, B, C (GHz): 4.30028, 0.94798, 0.86471
Dipole moment mu (Debye): 1.8288
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1429.8309
Zero-point vibrational energy (Hartree): 0.182268
Internal energy at 0 K (Hartree): -387.09558
Internal energy at 298.15 K (Hartree): -387.086513
Enthalpy at 298.15 K (Hartree): -387.085569
Free energy at 298.15 K (Hartree): -387.130402
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -2041.631279441
Atomization energy at 298.15 K (kcal/mol): -2054.6062830341
Atomization enthalpy at 298.15 K (kcal/mol): -2066.461183062
Atomization free energy at 298.15 K (kcal/mol): -1900.85653789