Molecule SMILES: C1C2OC34CC(C3)C1C24
Rotational constants A, B, C (GHz): 2.90962, 2.18927, 1.781
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 846.737
Zero-point vibrational energy (Hartree): 0.162055
Internal energy at 0 K (Hartree): -385.737693
Internal energy at 298.15 K (Hartree): -385.731808
Enthalpy at 298.15 K (Hartree): -385.730863
Free energy at 298.15 K (Hartree): -385.76737
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1817.396585872
Atomization energy at 298.15 K (kcal/mol): -1830.591217615
Atomization enthalpy at 298.15 K (kcal/mol): -1841.259498124
Atomization free energy at 298.15 K (kcal/mol): -1686.764272288