Molecule SMILES: OCC1CCNCC1=O
Rotational constants A, B, C (GHz): 2.85529, 1.26569, 0.93543
Dipole moment mu (Debye): 4.0227
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1258.3211
Zero-point vibrational energy (Hartree): 0.172844
Internal energy at 0 K (Hartree): -440.303214
Internal energy at 298.15 K (Hartree): -440.294652
Enthalpy at 298.15 K (Hartree): -440.293708
Free energy at 298.15 K (Hartree): -440.336554
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1886.6434590401
Atomization energy at 298.15 K (kcal/mol): -1899.0455469161
Atomization enthalpy at 298.15 K (kcal/mol): -1910.307450939
Atomization free energy at 298.15 K (kcal/mol): -1751.0600994461