Molecule SMILES: CCC1OC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.52771, 1.32195, 0.96717
Dipole moment mu (Debye): 3.2087
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1248.7913
Zero-point vibrational energy (Hartree): 0.146385
Internal energy at 0 K (Hartree): -439.062668
Internal energy at 298.15 K (Hartree): -439.053906
Enthalpy at 298.15 K (Hartree): -439.052962
Free energy at 298.15 K (Hartree): -439.096418
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1736.04129904
Atomization energy at 298.15 K (kcal/mol): -1746.540779628
Atomization enthalpy at 298.15 K (kcal/mol): -1756.616691641
Atomization free energy at 298.15 K (kcal/mol): -1614.0861799081