Molecule SMILES: OC1CC11NCCC1=O
Rotational constants A, B, C (GHz): 2.62897, 1.4762, 1.1125
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1116.6581
Zero-point vibrational energy (Hartree): 0.147617
Internal energy at 0 K (Hartree): -439.082262
Internal energy at 298.15 K (Hartree): -439.073889
Enthalpy at 298.15 K (Hartree): -439.072944
Free energy at 298.15 K (Hartree): -439.115233
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1748.3367103861
Atomization energy at 298.15 K (kcal/mol): -1759.080291975
Atomization enthalpy at 298.15 K (kcal/mol): -1769.155576479
Atomization free energy at 298.15 K (kcal/mol): -1625.892761743