Molecule SMILES: CN(C=O)C1CCCC1
Rotational constants A, B, C (GHz): 3.12115, 0.97198, 0.91239
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1407.7588
Zero-point vibrational energy (Hartree): 0.195625
Internal energy at 0 K (Hartree): -404.387748
Internal energy at 298.15 K (Hartree): -404.378238
Enthalpy at 298.15 K (Hartree): -404.377294
Free energy at 298.15 K (Hartree): -404.423544
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -2076.022537695
Atomization energy at 298.15 K (kcal/mol): -2089.607480036
Atomization enthalpy at 298.15 K (kcal/mol): -2102.055376069
Atomization free energy at 298.15 K (kcal/mol): -1928.865402105