Molecule SMILES: OC1C(O)C1C1CCC1
Rotational constants A, B, C (GHz): 2.98046, 1.06151, 0.9235
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1350.1995
Zero-point vibrational energy (Hartree): 0.182322
Internal energy at 0 K (Hartree): -424.184981
Internal energy at 298.15 K (Hartree): -424.175802
Enthalpy at 298.15 K (Hartree): -424.174858
Free energy at 298.15 K (Hartree): -424.219634
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1961.0553587871
Atomization energy at 298.15 K (kcal/mol): -1973.959453863
Atomization enthalpy at 298.15 K (kcal/mol): -1985.814353891
Atomization free energy at 298.15 K (kcal/mol): -1819.918544543