Molecule SMILES: CCC(CC)O
Rotational constants A, B, C (GHz): 7.30037, 1.88258, 1.63985
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 805.7386
Zero-point vibrational energy (Hartree): 0.164626
Internal energy at 0 K (Hartree): -272.844804
Internal energy at 298.15 K (Hartree): -272.836705
Enthalpy at 298.15 K (Hartree): -272.835761
Free energy at 298.15 K (Hartree): -272.876509
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1595.811235301
Atomization energy at 298.15 K (kcal/mol): -1606.726126847
Atomization enthalpy at 298.15 K (kcal/mol): -1616.803921387
Atomization free energy at 298.15 K (kcal/mol): -1480.461903412