Molecule SMILES: CC1COCC2(C)OC12
Rotational constants A, B, C (GHz): 2.57477, 1.53361, 1.10314
Dipole moment mu (Debye): 1.1507
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1171.3338
Zero-point vibrational energy (Hartree): 0.182488
Internal energy at 0 K (Hartree): -424.225167
Internal energy at 298.15 K (Hartree): -424.216378
Enthalpy at 298.15 K (Hartree): -424.215434
Free energy at 298.15 K (Hartree): -424.258137
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -1986.2724354611
Atomization energy at 298.15 K (kcal/mol): -1999.4212590471
Atomization enthalpy at 298.15 K (kcal/mol): -2011.276159075
Atomization free energy at 298.15 K (kcal/mol): -1844.07952357