Molecule SMILES: OCC1OC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.51062, 1.34307, 0.98037
Dipole moment mu (Debye): 2.2843
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1197.6469
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -455.101112
Internal energy at 298.15 K (Hartree): -455.092638
Enthalpy at 298.15 K (Hartree): -455.091694
Free energy at 298.15 K (Hartree): -455.134581
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1611.561083692
Atomization energy at 298.15 K (kcal/mol): -1621.352106619
Atomization enthalpy at 298.15 K (kcal/mol): -1630.835022627
Atomization free energy at 298.15 K (kcal/mol): -1495.8070084981