Molecule SMILES: OCC(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.2239, 1.31234, 1.03031
Dipole moment mu (Debye): 2.4608
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1227.2542
Zero-point vibrational energy (Hartree): 0.156558
Internal energy at 0 K (Hartree): -460.147544
Internal energy at 298.15 K (Hartree): -460.137771
Enthalpy at 298.15 K (Hartree): -460.136827
Free energy at 298.15 K (Hartree): -460.182571
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1801.2300715051
Atomization energy at 298.15 K (kcal/mol): -1811.983693238
Atomization enthalpy at 298.15 K (kcal/mol): -1822.652601256
Atomization free energy at 298.15 K (kcal/mol): -1673.442883727