Molecule SMILES: COC(=N)CNCCO
Rotational constants A, B, C (GHz): 4.94126, 0.5985, 0.55184
Dipole moment mu (Debye): 2.6405
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 2006.8251
Zero-point vibrational energy (Hartree): 0.182213
Internal energy at 0 K (Hartree): -457.532135
Internal energy at 298.15 K (Hartree): -457.521606
Enthalpy at 298.15 K (Hartree): -457.520662
Free energy at 298.15 K (Hartree): -457.56892
Heat capacity at 298.15 K (cal/mol K): 36.855
Atomization energy at 0 K (kcal/mol): -1881.346655571
Atomization energy at 298.15 K (kcal/mol): -1893.4023584791
Atomization enthalpy at 298.15 K (kcal/mol): -1905.257258507
Atomization free energy at 298.15 K (kcal/mol): -1740.931476677