Molecule SMILES: C1C2OC3C2C=CCC13
Rotational constants A, B, C (GHz): 3.11417, 1.8558, 1.57597
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 908.9415
Zero-point vibrational energy (Hartree): 0.163648
Internal energy at 0 K (Hartree): -385.885773
Internal energy at 298.15 K (Hartree): -385.879572
Enthalpy at 298.15 K (Hartree): -385.878628
Free energy at 298.15 K (Hartree): -385.915909
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1910.318118592
Atomization energy at 298.15 K (kcal/mol): -1923.314457491
Atomization enthalpy at 298.15 K (kcal/mol): -1933.983365509
Atomization free energy at 298.15 K (kcal/mol): -1779.973831639