Molecule SMILES: C1C2C3COCC=C1C23
Rotational constants A, B, C (GHz): 3.03353, 1.80713, 1.41428
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 955.4803
Zero-point vibrational energy (Hartree): 0.161901
Internal energy at 0 K (Hartree): -385.823885
Internal energy at 298.15 K (Hartree): -385.816966
Enthalpy at 298.15 K (Hartree): -385.816022
Free energy at 298.15 K (Hartree): -385.85481
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1871.4828416001
Atomization energy at 298.15 K (kcal/mol): -1884.028629037
Atomization enthalpy at 298.15 K (kcal/mol): -1894.697537055
Atomization free energy at 298.15 K (kcal/mol): -1741.633659248