Molecule SMILES: OCC1C(O)C1N1CC1
Rotational constants A, B, C (GHz): 1.96907, 1.48982, 1.00531
Dipole moment mu (Debye): 3.2976
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1237.5903
Zero-point vibrational energy (Hartree): 0.169987
Internal energy at 0 K (Hartree): -440.217454
Internal energy at 298.15 K (Hartree): -440.207965
Enthalpy at 298.15 K (Hartree): -440.207021
Free energy at 298.15 K (Hartree): -440.25254
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1832.8282872
Atomization energy at 298.15 K (kcal/mol): -1844.648674233
Atomization enthalpy at 298.15 K (kcal/mol): -1855.910578256
Atomization free energy at 298.15 K (kcal/mol): -1698.34055832