Molecule SMILES: CC1COCOC(C)C1
Rotational constants A, B, C (GHz): 2.15971, 1.4625, 0.95421
Dipole moment mu (Debye): 0.9815
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1314.9989
Zero-point vibrational energy (Hartree): 0.206262
Internal energy at 0 K (Hartree): -425.439898
Internal energy at 298.15 K (Hartree): -425.430562
Enthalpy at 298.15 K (Hartree): -425.429618
Free energy at 298.15 K (Hartree): -425.473492
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2120.6754506261
Atomization energy at 298.15 K (kcal/mol): -2135.258132277
Atomization enthalpy at 298.15 K (kcal/mol): -2148.299024315
Atomization free energy at 298.15 K (kcal/mol): -1965.503142579