Molecule SMILES: C(CO)n1c(=O)onn1
Rotational constants A, B, C (GHz): 2.81039, 1.36179, 1.10009
Dipole moment mu (Debye): 3.9412
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1082.4105
Zero-point vibrational energy (Hartree): 0.100063
Internal energy at 0 K (Hartree): -507.112597
Internal energy at 298.15 K (Hartree): -507.104325
Enthalpy at 298.15 K (Hartree): -507.103381
Free energy at 298.15 K (Hartree): -507.147171
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1333.830620364
Atomization energy at 298.15 K (kcal/mol): -1341.081486859
Atomization enthalpy at 298.15 K (kcal/mol): -1348.785414852
Atomization free energy at 298.15 K (kcal/mol): -1238.262254682