Molecule SMILES: CC(=O)N1CCOC1=O
Rotational constants A, B, C (GHz): 2.75089, 1.55047, 1.01363
Dipole moment mu (Debye): 2.591
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1116.3252
Zero-point vibrational energy (Hartree): 0.124781
Internal energy at 0 K (Hartree): -475.110291
Internal energy at 298.15 K (Hartree): -475.101884
Enthalpy at 298.15 K (Hartree): -475.10094
Free energy at 298.15 K (Hartree): -475.144014
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1629.5919272981
Atomization energy at 298.15 K (kcal/mol): -1638.536440584
Atomization enthalpy at 298.15 K (kcal/mol): -1647.426360587
Atomization free energy at 298.15 K (kcal/mol): -1520.734803523