Molecule SMILES: CC(O)(C=O)C1CCC1
Rotational constants A, B, C (GHz): 2.49415, 1.21424, 1.06956
Dipole moment mu (Debye): 2.7371
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1250.8776
Zero-point vibrational energy (Hartree): 0.179654
Internal energy at 0 K (Hartree): -424.226432
Internal energy at 298.15 K (Hartree): -424.216329
Enthalpy at 298.15 K (Hartree): -424.215385
Free energy at 298.15 K (Hartree): -424.261992
Heat capacity at 298.15 K (cal/mol K): 36.822
Atomization energy at 0 K (kcal/mol): -1987.066234346
Atomization energy at 298.15 K (kcal/mol): -1999.390511106
Atomization enthalpy at 298.15 K (kcal/mol): -2011.2454111341
Atomization free energy at 298.15 K (kcal/mol): -1846.498570765