Molecule SMILES: CCN1CCCC1=O
Rotational constants A, B, C (GHz): 3.11073, 1.76901, 1.25273
Dipole moment mu (Debye): 3.6086
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1018.2863
Zero-point vibrational energy (Hartree): 0.167113
Internal energy at 0 K (Hartree): -365.120865
Internal energy at 298.15 K (Hartree): -365.11265
Enthalpy at 298.15 K (Hartree): -365.111706
Free energy at 298.15 K (Hartree): -365.154027
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1812.74172411
Atomization energy at 298.15 K (kcal/mol): -1824.473004865
Atomization enthalpy at 298.15 K (kcal/mol): -1835.142540392
Atomization free energy at 298.15 K (kcal/mol): -1686.429809991