Molecule SMILES: CCC1OC(C=O)C1C
Rotational constants A, B, C (GHz): 2.09569, 1.33832, 1.12091
Dipole moment mu (Debye): 3.3158
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1245.5954
Zero-point vibrational energy (Hartree): 0.180221
Internal energy at 0 K (Hartree): -424.222845
Internal energy at 298.15 K (Hartree): -424.212926
Enthalpy at 298.15 K (Hartree): -424.211982
Free energy at 298.15 K (Hartree): -424.25813
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -1984.8153595631
Atomization energy at 298.15 K (kcal/mol): -1997.255097979
Atomization enthalpy at 298.15 K (kcal/mol): -2009.109998007
Atomization free energy at 298.15 K (kcal/mol): -1844.075131007