Molecule SMILES: CCC(C)(O)C1OC1C
Rotational constants A, B, C (GHz): 2.50197, 1.19378, 1.00552
Dipole moment mu (Debye): 1.6537
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1330.3126
Zero-point vibrational energy (Hartree): 0.20286
Internal energy at 0 K (Hartree): -425.41984
Internal energy at 298.15 K (Hartree): -425.409291
Enthalpy at 298.15 K (Hartree): -425.408347
Free energy at 298.15 K (Hartree): -425.45485
Heat capacity at 298.15 K (cal/mol K): 39.872
Atomization energy at 0 K (kcal/mol): -2108.0888751041
Atomization energy at 298.15 K (kcal/mol): -2121.910388338
Atomization enthalpy at 298.15 K (kcal/mol): -2134.9512803761
Atomization free energy at 298.15 K (kcal/mol): -1953.8051198011