Molecule SMILES: CCC(O)C1OC1C
Rotational constants A, B, C (GHz): 3.60335, 1.16148, 1.05755
Dipole moment mu (Debye): 1.0506
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1224.7891
Zero-point vibrational energy (Hartree): 0.174431
Internal energy at 0 K (Hartree): -386.124825
Internal energy at 298.15 K (Hartree): -386.115165
Enthalpy at 298.15 K (Hartree): -386.11422
Free energy at 298.15 K (Hartree): -386.159562
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -1827.154978331
Atomization energy at 298.15 K (kcal/mol): -1838.868061325
Atomization enthalpy at 298.15 K (kcal/mol): -1850.129965348
Atomization free energy at 298.15 K (kcal/mol): -1695.197993248