Molecule SMILES: CCC1(O)CCNC1=O
Rotational constants A, B, C (GHz): 2.22939, 1.50555, 1.29674
Dipole moment mu (Debye): 3.5825
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1112.665
Zero-point vibrational energy (Hartree): 0.171507
Internal energy at 0 K (Hartree): -440.340665
Internal energy at 298.15 K (Hartree): -440.331498
Enthalpy at 298.15 K (Hartree): -440.330554
Free energy at 298.15 K (Hartree): -440.374265
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1910.1442985991
Atomization energy at 298.15 K (kcal/mol): -1922.16674353
Atomization enthalpy at 298.15 K (kcal/mol): -1933.428647553
Atomization free energy at 298.15 K (kcal/mol): -1774.724091345