Molecule SMILES: CN1C2COC=NCC12
Rotational constants A, B, C (GHz): 2.97052, 1.47242, 1.17981
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1082.9664
Zero-point vibrational energy (Hartree): 0.161364
Internal energy at 0 K (Hartree): -419.167408
Internal energy at 298.15 K (Hartree): -419.159426
Enthalpy at 298.15 K (Hartree): -419.158481
Free energy at 298.15 K (Hartree): -419.199741
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1789.4956532051
Atomization energy at 298.15 K (kcal/mol): -1801.373143557
Atomization enthalpy at 298.15 K (kcal/mol): -1812.041424066
Atomization free energy at 298.15 K (kcal/mol): -1659.913789687