Molecule SMILES: CC1N=COC1C(C)=O
Rotational constants A, B, C (GHz): 2.66466, 1.4381, 1.16381
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1111.815
Zero-point vibrational energy (Hartree): 0.146452
Internal energy at 0 K (Hartree): -439.118642
Internal energy at 298.15 K (Hartree): -439.109579
Enthalpy at 298.15 K (Hartree): -439.108634
Free energy at 298.15 K (Hartree): -439.153435
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1771.1654878061
Atomization energy at 298.15 K (kcal/mol): -1781.476088185
Atomization enthalpy at 298.15 K (kcal/mol): -1791.551372689
Atomization free energy at 298.15 K (kcal/mol): -1649.864860561