Molecule SMILES: CC(=O)C1CCN=CO1
Rotational constants A, B, C (GHz): 3.39242, 1.20011, 0.95132
Dipole moment mu (Debye): 0.964
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1223.4654
Zero-point vibrational energy (Hartree): 0.147538
Internal energy at 0 K (Hartree): -439.119611
Internal energy at 298.15 K (Hartree): -439.110982
Enthalpy at 298.15 K (Hartree): -439.110038
Free energy at 298.15 K (Hartree): -439.153925
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1771.7735440271
Atomization energy at 298.15 K (kcal/mol): -1782.3564833121
Atomization enthalpy at 298.15 K (kcal/mol): -1792.432395325
Atomization free energy at 298.15 K (kcal/mol): -1650.1723399711