Molecule SMILES: C1C23COC12C=CCC3
Rotational constants A, B, C (GHz): 2.97867, 1.73412, 1.42454
Dipole moment mu (Debye): 2.0314
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 973.5563
Zero-point vibrational energy (Hartree): 0.161502
Internal energy at 0 K (Hartree): -385.857639
Internal energy at 298.15 K (Hartree): -385.850592
Enthalpy at 298.15 K (Hartree): -385.849647
Free energy at 298.15 K (Hartree): -385.888626
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1892.6637803861
Atomization energy at 298.15 K (kcal/mol): -1905.129246671
Atomization enthalpy at 298.15 K (kcal/mol): -1915.79752718
Atomization free energy at 298.15 K (kcal/mol): -1762.853503592