Molecule SMILES: C1C=CCC2OC12
Rotational constants A, B, C (GHz): 4.08064, 3.38703, 2.16466
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 629.5675
Zero-point vibrational energy (Hartree): 0.127096
Internal energy at 0 K (Hartree): -308.516378
Internal energy at 298.15 K (Hartree): -308.510652
Enthalpy at 298.15 K (Hartree): -308.509708
Free energy at 298.15 K (Hartree): -308.545741
Heat capacity at 298.15 K (cal/mol K): 22.342
Atomization energy at 0 K (kcal/mol): -1486.558153347
Atomization energy at 298.15 K (kcal/mol): -1496.297093027
Atomization enthalpy at 298.15 K (kcal/mol): -1504.595272043
Atomization free energy at 298.15 K (kcal/mol): -1387.3540005191