Molecule SMILES: CC1CN=C(C=O)N1C
Rotational constants A, B, C (GHz): 2.88782, 1.32371, 0.96303
Dipole moment mu (Debye): 2.9775
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1231.4015
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -419.23149
Internal energy at 298.15 K (Hartree): -419.222283
Enthalpy at 298.15 K (Hartree): -419.221339
Free energy at 298.15 K (Hartree): -419.265678
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1829.707684943
Atomization energy at 298.15 K (kcal/mol): -1840.8164767701
Atomization enthalpy at 298.15 K (kcal/mol): -1851.485384788
Atomization free energy at 298.15 K (kcal/mol): -1701.28985062