Molecule SMILES: CN1CCOCOC1=O
Rotational constants A, B, C (GHz): 2.59999, 1.60709, 1.07181
Dipole moment mu (Debye): 4.1955
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1109.8859
Zero-point vibrational energy (Hartree): 0.149043
Internal energy at 0 K (Hartree): -476.255172
Internal energy at 298.15 K (Hartree): -476.246752
Enthalpy at 298.15 K (Hartree): -476.245808
Free energy at 298.15 K (Hartree): -476.288615
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1720.1634388131
Atomization energy at 298.15 K (kcal/mol): -1730.87689997
Atomization enthalpy at 298.15 K (kcal/mol): -1740.952811983
Atomization free energy at 298.15 K (kcal/mol): -1597.759650746