Molecule SMILES: C1C2OC3CC4C(C12)C34
Rotational constants A, B, C (GHz): 2.86786, 1.95079, 1.63125
Dipole moment mu (Debye): 1.374
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 902.2704
Zero-point vibrational energy (Hartree): 0.162693
Internal energy at 0 K (Hartree): -385.837455
Internal energy at 298.15 K (Hartree): -385.831031
Enthalpy at 298.15 K (Hartree): -385.830087
Free energy at 298.15 K (Hartree): -385.867807
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1879.99813873
Atomization energy at 298.15 K (kcal/mol): -1892.854543122
Atomization enthalpy at 298.15 K (kcal/mol): -1903.52345114
Atomization free energy at 298.15 K (kcal/mol): -1749.789393721