Molecule SMILES: CC12COC1(C)C(=N)N2
Rotational constants A, B, C (GHz): 2.25564, 1.63705, 1.45192
Dipole moment mu (Debye): 3.9145
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1042.1925
Zero-point vibrational energy (Hartree): 0.158118
Internal energy at 0 K (Hartree): -419.187512
Internal energy at 298.15 K (Hartree): -419.178611
Enthalpy at 298.15 K (Hartree): -419.177667
Free energy at 298.15 K (Hartree): -419.220507
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1802.1110941411
Atomization energy at 298.15 K (kcal/mol): -1813.411903722
Atomization enthalpy at 298.15 K (kcal/mol): -1824.08081174
Atomization free energy at 298.15 K (kcal/mol): -1672.944641581