Molecule SMILES: C1C2CN1CCOCO2
Rotational constants A, B, C (GHz): 2.17488, 2.14099, 1.36068
Dipole moment mu (Debye): 1.424
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 993.9617
Zero-point vibrational energy (Hartree): 0.173774
Internal energy at 0 K (Hartree): -440.23735
Internal energy at 298.15 K (Hartree): -440.229992
Enthalpy at 298.15 K (Hartree): -440.229048
Free energy at 298.15 K (Hartree): -440.268759
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1845.313206264
Atomization energy at 298.15 K (kcal/mol): -1858.470814976
Atomization enthalpy at 298.15 K (kcal/mol): -1869.732718999
Atomization free energy at 298.15 K (kcal/mol): -1708.518126791