Molecule SMILES: CC1NC(=O)C=C1C
Rotational constants A, B, C (GHz): 3.41116, 1.75648, 1.24145
Dipole moment mu (Debye): 4.7081
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 981.3791
Zero-point vibrational energy (Hartree): 0.142187
Internal energy at 0 K (Hartree): -363.926337
Internal energy at 298.15 K (Hartree): -363.918118
Enthalpy at 298.15 K (Hartree): -363.917174
Free energy at 298.15 K (Hartree): -363.959241
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1691.016273272
Atomization energy at 298.15 K (kcal/mol): -1700.967938503
Atomization enthalpy at 298.15 K (kcal/mol): -1710.45148202
Atomization free energy at 298.15 K (kcal/mol): -1577.913423603