Molecule SMILES: CCC12COC1C2(C)C
Rotational constants A, B, C (GHz): 2.01491, 1.53547, 1.1666
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1222.3979
Zero-point vibrational energy (Hartree): 0.203982
Internal energy at 0 K (Hartree): -388.25762
Internal energy at 298.15 K (Hartree): -388.247685
Enthalpy at 298.15 K (Hartree): -388.246741
Free energy at 298.15 K (Hartree): -388.292176
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -2142.970217887
Atomization energy at 298.15 K (kcal/mol): -2157.177649156
Atomization enthalpy at 298.15 K (kcal/mol): -2170.218541194
Atomization free energy at 298.15 K (kcal/mol): -1988.65759717