Molecule SMILES: CCC1COC2C(O)C12
Rotational constants A, B, C (GHz): 2.76433, 1.26252, 1.13344
Dipole moment mu (Debye): 1.0496
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1201.2296
Zero-point vibrational energy (Hartree): 0.182997
Internal energy at 0 K (Hartree): -424.208459
Internal energy at 298.15 K (Hartree): -424.199521
Enthalpy at 298.15 K (Hartree): -424.198577
Free energy at 298.15 K (Hartree): -424.242141
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1975.7880150891
Atomization energy at 298.15 K (kcal/mol): -1988.843339834
Atomization enthalpy at 298.15 K (kcal/mol): -2000.6982398621
Atomization free energy at 298.15 K (kcal/mol): -1834.041889606