Molecule SMILES: CC(=NO)CCC(=O)N
Rotational constants A, B, C (GHz): 4.28855, 0.63371, 0.61234
Dipole moment mu (Debye): 3.3065
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1820.7043
Zero-point vibrational energy (Hartree): 0.156301
Internal energy at 0 K (Hartree): -456.347165
Internal energy at 298.15 K (Hartree): -456.336171
Enthalpy at 298.15 K (Hartree): -456.335227
Free energy at 298.15 K (Hartree): -456.385138
Heat capacity at 298.15 K (cal/mol K): 37.757
Atomization energy at 0 K (kcal/mol): -1765.6189357551
Atomization energy at 298.15 K (kcal/mol): -1775.60574149
Atomization enthalpy at 298.15 K (kcal/mol): -1786.2746495081
Atomization free energy at 298.15 K (kcal/mol): -1639.3201993251