Molecule SMILES: CC1OC2C(CO)CC12
Rotational constants A, B, C (GHz): 2.87562, 1.12225, 1.08529
Dipole moment mu (Debye): 0.5432
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1252.877
Zero-point vibrational energy (Hartree): 0.182257
Internal energy at 0 K (Hartree): -424.189532
Internal energy at 298.15 K (Hartree): -424.180508
Enthalpy at 298.15 K (Hartree): -424.179564
Free energy at 298.15 K (Hartree): -424.22357
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1963.9111522461
Atomization energy at 298.15 K (kcal/mol): -1976.9125112171
Atomization enthalpy at 298.15 K (kcal/mol): -1988.767411245
Atomization free energy at 298.15 K (kcal/mol): -1822.3884199671