Molecule SMILES: OC1CCOC1=O
Rotational constants A, B, C (GHz): 3.83701, 3.14546, 1.83386
Dipole moment mu (Debye): 3.2874
Isotropic polarizability alpha (Bohr^3): 49.46
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 656.1992
Zero-point vibrational energy (Hartree): 0.102939
Internal energy at 0 K (Hartree): -381.632242
Internal energy at 298.15 K (Hartree): -381.626073
Enthalpy at 298.15 K (Hartree): -381.625129
Free energy at 298.15 K (Hartree): -381.662309
Heat capacity at 298.15 K (cal/mol K): 22.573
Atomization energy at 0 K (kcal/mol): -1286.2547705111
Atomization energy at 298.15 K (kcal/mol): -1293.937363198
Atomization enthalpy at 298.15 K (kcal/mol): -1301.049550204
Atomization free energy at 298.15 K (kcal/mol): -1200.351298447