Molecule SMILES: CCN1CCCOC1=O
Rotational constants A, B, C (GHz): 2.63569, 1.42469, 1.02321
Dipole moment mu (Debye): 4.9457
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1210.3297
Zero-point vibrational energy (Hartree): 0.172574
Internal energy at 0 K (Hartree): -440.340284
Internal energy at 298.15 K (Hartree): -440.331396
Enthalpy at 298.15 K (Hartree): -440.330452
Free energy at 298.15 K (Hartree): -440.374471
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1909.90521767
Atomization energy at 298.15 K (kcal/mol): -1922.102737612
Atomization enthalpy at 298.15 K (kcal/mol): -1933.364641635
Atomization free energy at 298.15 K (kcal/mol): -1774.8533581991