Molecule SMILES: CC1(C)NC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.13584, 1.67188, 1.27774
Dipole moment mu (Debye): 4
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1090.5145
Zero-point vibrational energy (Hartree): 0.157369
Internal energy at 0 K (Hartree): -419.183326
Internal energy at 298.15 K (Hartree): -419.174128
Enthalpy at 298.15 K (Hartree): -419.173184
Free energy at 298.15 K (Hartree): -419.216714
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1799.484341467
Atomization energy at 298.15 K (kcal/mol): -1810.598780875
Atomization enthalpy at 298.15 K (kcal/mol): -1821.267688893
Atomization free energy at 298.15 K (kcal/mol): -1670.5644999441