Molecule SMILES: CC1NCCCOC1=O
Rotational constants A, B, C (GHz): 2.34942, 1.60282, 1.05412
Dipole moment mu (Debye): 4.6741
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1170.5113
Zero-point vibrational energy (Hartree): 0.172619
Internal energy at 0 K (Hartree): -440.316445
Internal energy at 298.15 K (Hartree): -440.307934
Enthalpy at 298.15 K (Hartree): -440.30699
Free energy at 298.15 K (Hartree): -440.349392
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1894.946030619
Atomization energy at 298.15 K (kcal/mol): -1907.380121454
Atomization enthalpy at 298.15 K (kcal/mol): -1918.642025477
Atomization free energy at 298.15 K (kcal/mol): -1759.1160599881