Molecule SMILES: O=COC1=NCCC1
Rotational constants A, B, C (GHz): 6.58815, 1.16458, 1.01103
Dipole moment mu (Debye): 3.9943
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1108.0742
Zero-point vibrational energy (Hartree): 0.119379
Internal energy at 0 K (Hartree): -399.843646
Internal energy at 298.15 K (Hartree): -399.836108
Enthalpy at 298.15 K (Hartree): -399.835164
Free energy at 298.15 K (Hartree): -399.876635
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1502.793693704
Atomization energy at 298.15 K (kcal/mol): -1511.394959567
Atomization enthalpy at 298.15 K (kcal/mol): -1519.692511074
Atomization free energy at 298.15 K (kcal/mol): -1402.8591204