Molecule SMILES: CC1(C)OC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.0837, 1.71286, 1.29295
Dipole moment mu (Debye): 4.0981
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1084.7317
Zero-point vibrational energy (Hartree): 0.157992
Internal energy at 0 K (Hartree): -419.187836
Internal energy at 298.15 K (Hartree): -419.178856
Enthalpy at 298.15 K (Hartree): -419.177912
Free energy at 298.15 K (Hartree): -419.221075
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -1802.314407057
Atomization energy at 298.15 K (kcal/mol): -1813.565643427
Atomization enthalpy at 298.15 K (kcal/mol): -1824.234551445
Atomization free energy at 298.15 K (kcal/mol): -1673.301066693