Molecule SMILES: O=C1NCCCC11CO1
Rotational constants A, B, C (GHz): 2.50464, 1.73908, 1.15213
Dipole moment mu (Debye): 4.3256
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1066.9498
Zero-point vibrational energy (Hartree): 0.149738
Internal energy at 0 K (Hartree): -439.111656
Internal energy at 298.15 K (Hartree): -439.103821
Enthalpy at 298.15 K (Hartree): -439.102877
Free energy at 298.15 K (Hartree): -439.144206
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1766.781709932
Atomization energy at 298.15 K (kcal/mol): -1777.8628913631
Atomization enthalpy at 298.15 K (kcal/mol): -1787.938803376
Atomization free energy at 298.15 K (kcal/mol): -1644.07358