Molecule SMILES: CN(C=O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.21231, 1.02466, 0.9313
Dipole moment mu (Debye): 4.3376
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1301.2357
Zero-point vibrational energy (Hartree): 0.146292
Internal energy at 0 K (Hartree): -439.113579
Internal energy at 298.15 K (Hartree): -439.104417
Enthalpy at 298.15 K (Hartree): -439.103473
Free energy at 298.15 K (Hartree): -439.148284
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1767.9884097391
Atomization energy at 298.15 K (kcal/mol): -1778.236886727
Atomization enthalpy at 298.15 K (kcal/mol): -1788.31279874
Atomization free energy at 298.15 K (kcal/mol): -1646.632561702