Molecule SMILES: CC12CN1C(=N)OC2
Rotational constants A, B, C (GHz): 4.13401, 1.87292, 1.57139
Dipole moment mu (Debye): 4.177
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 845.5648
Zero-point vibrational energy (Hartree): 0.13157
Internal energy at 0 K (Hartree): -379.917893
Internal energy at 298.15 K (Hartree): -379.910834
Enthalpy at 298.15 K (Hartree): -379.90989
Free energy at 298.15 K (Hartree): -379.948999
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1537.113415932
Atomization energy at 298.15 K (kcal/mol): -1546.9038113501
Atomization enthalpy at 298.15 K (kcal/mol): -1555.794358862
Atomization free energy at 298.15 K (kcal/mol): -1429.259679048