Molecule SMILES: C1COC(=O)N1CCO
Rotational constants A, B, C (GHz): 2.6719, 1.2831, 0.99416
Dipole moment mu (Debye): 4.138
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1209.0894
Zero-point vibrational energy (Hartree): 0.148759
Internal energy at 0 K (Hartree): -476.265273
Internal energy at 298.15 K (Hartree): -476.25633
Enthalpy at 298.15 K (Hartree): -476.255386
Free energy at 298.15 K (Hartree): -476.300185
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1726.501907222
Atomization energy at 298.15 K (kcal/mol): -1736.8871811721
Atomization enthalpy at 298.15 K (kcal/mol): -1746.963093185
Atomization free energy at 298.15 K (kcal/mol): -1605.019929876