Molecule SMILES: CCCOC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.3134, 0.60053, 0.5731
Dipole moment mu (Debye): 3.1273
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1957.9139
Zero-point vibrational energy (Hartree): 0.179633
Internal energy at 0 K (Hartree): -424.232442
Internal energy at 298.15 K (Hartree): -424.222431
Enthalpy at 298.15 K (Hartree): -424.221487
Free energy at 298.15 K (Hartree): -424.268742
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -1990.8375634361
Atomization energy at 298.15 K (kcal/mol): -2003.219571024
Atomization enthalpy at 298.15 K (kcal/mol): -2015.074471052
Atomization free energy at 298.15 K (kcal/mol): -1850.734256515