Molecule SMILES: CCC1(CO)CNC1=O
Rotational constants A, B, C (GHz): 1.99081, 1.51774, 1.14417
Dipole moment mu (Debye): 4.0276
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1178.3344
Zero-point vibrational energy (Hartree): 0.170572
Internal energy at 0 K (Hartree): -440.308555
Internal energy at 298.15 K (Hartree): -440.298901
Enthalpy at 298.15 K (Hartree): -440.297956
Free energy at 298.15 K (Hartree): -440.343118
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1889.9949846091
Atomization energy at 298.15 K (kcal/mol): -1901.711832657
Atomization enthalpy at 298.15 K (kcal/mol): -1912.973109171
Atomization free energy at 298.15 K (kcal/mol): -1755.179068522