Molecule SMILES: CC(C)C(O)C1CCO1
Rotational constants A, B, C (GHz): 3.2607, 1.02626, 0.93487
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1391.2023
Zero-point vibrational energy (Hartree): 0.204855
Internal energy at 0 K (Hartree): -425.414688
Internal energy at 298.15 K (Hartree): -425.404623
Enthalpy at 298.15 K (Hartree): -425.403678
Free energy at 298.15 K (Hartree): -425.449736
Heat capacity at 298.15 K (cal/mol K): 37.449
Atomization energy at 0 K (kcal/mol): -2104.8559487361
Atomization energy at 298.15 K (kcal/mol): -2118.9811763261
Atomization enthalpy at 298.15 K (kcal/mol): -2132.0214408551
Atomization free energy at 298.15 K (kcal/mol): -1950.596038775