Molecule SMILES: CN1CCCCC1=O
Rotational constants A, B, C (GHz): 2.99598, 2.06648, 1.2977
Dipole moment mu (Debye): 3.6875
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 964.233
Zero-point vibrational energy (Hartree): 0.167729
Internal energy at 0 K (Hartree): -365.116932
Internal energy at 298.15 K (Hartree): -365.109018
Enthalpy at 298.15 K (Hartree): -365.108074
Free energy at 298.15 K (Hartree): -365.149259
Heat capacity at 298.15 K (cal/mol K): 29.427
Atomization energy at 0 K (kcal/mol): -1810.273731213
Atomization energy at 298.15 K (kcal/mol): -1822.193892177
Atomization enthalpy at 298.15 K (kcal/mol): -1832.863427704
Atomization free energy at 298.15 K (kcal/mol): -1683.437847079