Molecule SMILES: C1OC11CCC=C1
Rotational constants A, B, C (GHz): 5.84304, 2.3301, 1.92004
Dipole moment mu (Debye): 1.954
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 688.1449
Zero-point vibrational energy (Hartree): 0.125993
Internal energy at 0 K (Hartree): -308.510782
Internal energy at 298.15 K (Hartree): -308.504627
Enthalpy at 298.15 K (Hartree): -308.503682
Free energy at 298.15 K (Hartree): -308.541284
Heat capacity at 298.15 K (cal/mol K): 23.232
Atomization energy at 0 K (kcal/mol): -1483.046612983
Atomization energy at 298.15 K (kcal/mol): -1492.516351302
Atomization enthalpy at 298.15 K (kcal/mol): -1500.813902809
Atomization free energy at 298.15 K (kcal/mol): -1384.557192906