Molecule SMILES: OCC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.37301, 1.55423, 1.4241
Dipole moment mu (Debye): 1.9444
Isotropic polarizability alpha (Bohr^3): 55.35
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 838.978
Zero-point vibrational energy (Hartree): 0.113153
Internal energy at 0 K (Hartree): -361.698233
Internal energy at 298.15 K (Hartree): -361.691131
Enthalpy at 298.15 K (Hartree): -361.690186
Free energy at 298.15 K (Hartree): -361.729684
Heat capacity at 298.15 K (cal/mol K): 24.989
Atomization energy at 0 K (kcal/mol): -1315.3937784351
Atomization energy at 298.15 K (kcal/mol): -1323.379457969
Atomization enthalpy at 298.15 K (kcal/mol): -1331.084013471
Atomization free energy at 298.15 K (kcal/mol): -1223.6212146941