Molecule SMILES: C1C=C2CCOC3C1C23
Rotational constants A, B, C (GHz): 2.94621, 1.92422, 1.54408
Dipole moment mu (Debye): 0.8977
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 923.48
Zero-point vibrational energy (Hartree): 0.162743
Internal energy at 0 K (Hartree): -385.865769
Internal energy at 298.15 K (Hartree): -385.859126
Enthalpy at 298.15 K (Hartree): -385.858182
Free energy at 298.15 K (Hartree): -385.896427
Heat capacity at 298.15 K (cal/mol K): 27.948
Atomization energy at 0 K (kcal/mol): -1897.765428556
Atomization energy at 298.15 K (kcal/mol): -1910.4844084771
Atomization enthalpy at 298.15 K (kcal/mol): -1921.153316495
Atomization free energy at 298.15 K (kcal/mol): -1767.7487013011