Molecule SMILES: CC1OC11CCC=C1
Rotational constants A, B, C (GHz): 4.39452, 1.54638, 1.33858
Dipole moment mu (Debye): 1.8951
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 975.7916
Zero-point vibrational energy (Hartree): 0.153758
Internal energy at 0 K (Hartree): -347.807124
Internal energy at 298.15 K (Hartree): -347.7994
Enthalpy at 298.15 K (Hartree): -347.798456
Free energy at 298.15 K (Hartree): -347.839791
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1764.813214199
Atomization energy at 298.15 K (kcal/mol): -1775.964676638
Atomization enthalpy at 298.15 K (kcal/mol): -1786.04121616
Atomization free energy at 298.15 K (kcal/mol): -1645.18427093