Molecule SMILES: CC1=NCCC(=O)O1
Rotational constants A, B, C (GHz): 3.42373, 1.97776, 1.31712
Dipole moment mu (Debye): 2.0808
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 903.8771
Zero-point vibrational energy (Hartree): 0.119217
Internal energy at 0 K (Hartree): -399.860619
Internal energy at 298.15 K (Hartree): -399.853339
Enthalpy at 298.15 K (Hartree): -399.852395
Free energy at 298.15 K (Hartree): -399.892283
Heat capacity at 298.15 K (cal/mol K): 26.633
Atomization energy at 0 K (kcal/mol): -1513.444403961
Atomization energy at 298.15 K (kcal/mol): -1522.2075671461
Atomization enthalpy at 298.15 K (kcal/mol): -1530.505118653
Atomization free energy at 298.15 K (kcal/mol): -1412.6783812321