Molecule SMILES: CCC(C)(O)CC1CO1
Rotational constants A, B, C (GHz): 3.70529, 0.83428, 0.81722
Dipole moment mu (Debye): 2.6795
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1548.1977
Zero-point vibrational energy (Hartree): 0.202779
Internal energy at 0 K (Hartree): -425.41105
Internal energy at 298.15 K (Hartree): -425.400411
Enthalpy at 298.15 K (Hartree): -425.399467
Free energy at 298.15 K (Hartree): -425.446584
Heat capacity at 298.15 K (cal/mol K): 39.551
Atomization energy at 0 K (kcal/mol): -2102.5730709941
Atomization energy at 298.15 K (kcal/mol): -2116.3381084181
Atomization enthalpy at 298.15 K (kcal/mol): -2129.3790004561
Atomization free energy at 298.15 K (kcal/mol): -1948.618130407