Molecule SMILES: COC1CCNCC1=O
Rotational constants A, B, C (GHz): 2.79533, 1.31393, 0.96678
Dipole moment mu (Debye): 3.4337
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1248.3438
Zero-point vibrational energy (Hartree): 0.171585
Internal energy at 0 K (Hartree): -440.28961
Internal energy at 298.15 K (Hartree): -440.280693
Enthalpy at 298.15 K (Hartree): -440.279749
Free energy at 298.15 K (Hartree): -440.323352
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1878.106826604
Atomization energy at 298.15 K (kcal/mol): -1890.286148785
Atomization enthalpy at 298.15 K (kcal/mol): -1901.548052808
Atomization free energy at 298.15 K (kcal/mol): -1742.7757256281