Molecule SMILES: CC1COC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.0687, 1.86893, 1.29063
Dipole moment mu (Debye): 4.1329
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1058.7625
Zero-point vibrational energy (Hartree): 0.160765
Internal energy at 0 K (Hartree): -419.200783
Internal energy at 298.15 K (Hartree): -419.192489
Enthalpy at 298.15 K (Hartree): -419.191545
Free energy at 298.15 K (Hartree): -419.233603
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1810.43876608
Atomization energy at 298.15 K (kcal/mol): -1822.120473624
Atomization enthalpy at 298.15 K (kcal/mol): -1832.789381642
Atomization free energy at 298.15 K (kcal/mol): -1681.162499445