Molecule SMILES: OCC(O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.33805, 1.21442, 0.88959
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1307.768
Zero-point vibrational energy (Hartree): 0.146712
Internal energy at 0 K (Hartree): -476.201181
Internal energy at 298.15 K (Hartree): -476.191802
Enthalpy at 298.15 K (Hartree): -476.190858
Free energy at 298.15 K (Hartree): -476.235946
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1686.2836003941
Atomization energy at 298.15 K (kcal/mol): -1696.39528042
Atomization enthalpy at 298.15 K (kcal/mol): -1706.471192433
Atomization free energy at 298.15 K (kcal/mol): -1564.709379225