Molecule SMILES: CCC1=CCCC2OC12
Rotational constants A, B, C (GHz): 2.8406, 1.26039, 0.9782
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1288.1706
Zero-point vibrational energy (Hartree): 0.183514
Internal energy at 0 K (Hartree): -387.091777
Internal energy at 298.15 K (Hartree): -387.083093
Enthalpy at 298.15 K (Hartree): -387.082148
Free energy at 298.15 K (Hartree): -387.125432
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -2039.244862714
Atomization energy at 298.15 K (kcal/mol): -2052.4602022541
Atomization enthalpy at 298.15 K (kcal/mol): -2064.314474773
Atomization free energy at 298.15 K (kcal/mol): -1897.7378181601