Molecule SMILES: CC(=O)C1(C)CN=CO1
Rotational constants A, B, C (GHz): 2.56395, 1.4231, 1.30518
Dipole moment mu (Debye): 2.2683
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1072.4801
Zero-point vibrational energy (Hartree): 0.146003
Internal energy at 0 K (Hartree): -439.125239
Internal energy at 298.15 K (Hartree): -439.116151
Enthalpy at 298.15 K (Hartree): -439.115206
Free energy at 298.15 K (Hartree): -439.160294
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1775.3051646791
Atomization energy at 298.15 K (kcal/mol): -1785.6000773331
Atomization enthalpy at 298.15 K (kcal/mol): -1795.675361837
Atomization free energy at 298.15 K (kcal/mol): -1654.1689447921