Molecule SMILES: CC1CN=C(O1)C(C)=O
Rotational constants A, B, C (GHz): 3.51666, 1.11142, 0.90532
Dipole moment mu (Debye): 2.9262
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1312.346
Zero-point vibrational energy (Hartree): 0.146177
Internal energy at 0 K (Hartree): -439.128085
Internal energy at 298.15 K (Hartree): -439.118813
Enthalpy at 298.15 K (Hartree): -439.117869
Free energy at 298.15 K (Hartree): -439.163434
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1777.091055293
Atomization energy at 298.15 K (kcal/mol): -1787.270506291
Atomization enthalpy at 298.15 K (kcal/mol): -1797.346418304
Atomization free energy at 298.15 K (kcal/mol): -1656.139323052