Molecule SMILES: C1C2OC3C=CCC2C13
Rotational constants A, B, C (GHz): 3.15771, 1.88884, 1.59926
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 904.5471
Zero-point vibrational energy (Hartree): 0.163352
Internal energy at 0 K (Hartree): -385.881792
Internal energy at 298.15 K (Hartree): -385.875538
Enthalpy at 298.15 K (Hartree): -385.874594
Free energy at 298.15 K (Hartree): -385.912005
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1907.8200052631
Atomization energy at 298.15 K (kcal/mol): -1920.783086185
Atomization enthalpy at 298.15 K (kcal/mol): -1931.451994203
Atomization free energy at 298.15 K (kcal/mol): -1777.524036503