Molecule SMILES: CC12CCOC(=N)C1N2
Rotational constants A, B, C (GHz): 2.74048, 1.53629, 1.15623
Dipole moment mu (Debye): 3.726
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1102.998
Zero-point vibrational energy (Hartree): 0.161329
Internal energy at 0 K (Hartree): -419.204477
Internal energy at 298.15 K (Hartree): -419.196377
Enthalpy at 298.15 K (Hartree): -419.195433
Free energy at 298.15 K (Hartree): -419.237045
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1812.7567843261
Atomization energy at 298.15 K (kcal/mol): -1824.560228616
Atomization enthalpy at 298.15 K (kcal/mol): -1835.229136634
Atomization free energy at 298.15 K (kcal/mol): -1683.3223854231