Molecule SMILES: C1CC23COC12CC=C3
Rotational constants A, B, C (GHz): 2.46849, 1.8793, 1.81584
Dipole moment mu (Debye): 1.6004
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 913.9691
Zero-point vibrational energy (Hartree): 0.161149
Internal energy at 0 K (Hartree): -385.859078
Internal energy at 298.15 K (Hartree): -385.852047
Enthalpy at 298.15 K (Hartree): -385.851103
Free energy at 298.15 K (Hartree): -385.890229
Heat capacity at 298.15 K (cal/mol K): 28.967
Atomization energy at 0 K (kcal/mol): -1893.5667658371
Atomization energy at 298.15 K (kcal/mol): -1906.0422722661
Atomization enthalpy at 298.15 K (kcal/mol): -1916.711180284
Atomization free energy at 298.15 K (kcal/mol): -1763.859400519