Molecule SMILES: CCC(CO)CCOC
Rotational constants A, B, C (GHz): 2.10181, 0.74187, 0.58302
Dipole moment mu (Debye): 1.3618
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 2003.3544
Zero-point vibrational energy (Hartree): 0.226146
Internal energy at 0 K (Hartree): -426.614444
Internal energy at 298.15 K (Hartree): -426.602404
Enthalpy at 298.15 K (Hartree): -426.60146
Free energy at 298.15 K (Hartree): -426.653139
Heat capacity at 298.15 K (cal/mol K): 41.668
Atomization energy at 0 K (kcal/mol): -2229.8620166261
Atomization energy at 298.15 K (kcal/mol): -2244.525019429
Atomization enthalpy at 298.15 K (kcal/mol): -2258.751903477
Atomization free energy at 298.15 K (kcal/mol): -2064.519670216