Molecule SMILES: CC1=CCNC(=O)OC1
Rotational constants A, B, C (GHz): 3.20186, 1.27278, 0.97433
Dipole moment mu (Debye): 4.3492
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1211.3809
Zero-point vibrational energy (Hartree): 0.148566
Internal energy at 0 K (Hartree): -439.128417
Internal energy at 298.15 K (Hartree): -439.119789
Enthalpy at 298.15 K (Hartree): -439.118845
Free energy at 298.15 K (Hartree): -439.162672
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1777.2993882811
Atomization energy at 298.15 K (kcal/mol): -1787.8829550751
Atomization enthalpy at 298.15 K (kcal/mol): -1797.9588670881
Atomization free energy at 298.15 K (kcal/mol): -1655.661161194