Molecule SMILES: O=C1CNCCC11CO1
Rotational constants A, B, C (GHz): 2.50547, 1.65828, 1.1325
Dipole moment mu (Debye): 3.2482
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1080.1008
Zero-point vibrational energy (Hartree): 0.148854
Internal energy at 0 K (Hartree): -439.077181
Internal energy at 298.15 K (Hartree): -439.069257
Enthalpy at 298.15 K (Hartree): -439.068313
Free energy at 298.15 K (Hartree): -439.109912
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1745.148337157
Atomization energy at 298.15 K (kcal/mol): -1756.173670287
Atomization enthalpy at 298.15 K (kcal/mol): -1766.2495823
Atomization free energy at 298.15 K (kcal/mol): -1622.5537863541