Molecule SMILES: CC(C)C1(O)CCOC1
Rotational constants A, B, C (GHz): 2.64385, 1.23844, 1.1152
Dipole moment mu (Debye): 1.3761
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1246.2799
Zero-point vibrational energy (Hartree): 0.205427
Internal energy at 0 K (Hartree): -425.435673
Internal energy at 298.15 K (Hartree): -425.425866
Enthalpy at 298.15 K (Hartree): -425.424922
Free energy at 298.15 K (Hartree): -425.470477
Heat capacity at 298.15 K (cal/mol K): 37.411
Atomization energy at 0 K (kcal/mol): -2118.0242251011
Atomization energy at 298.15 K (kcal/mol): -2132.311350013
Atomization enthalpy at 298.15 K (kcal/mol): -2145.352242051
Atomization free energy at 298.15 K (kcal/mol): -1963.611202944