Molecule SMILES: C1CC12COC(=N2)N
Rotational constants A, B, C (GHz): 4.93453, 1.5881, 1.34233
Dipole moment mu (Debye): 1.5609
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 924.6636
Zero-point vibrational energy (Hartree): 0.132135
Internal energy at 0 K (Hartree): -379.932267
Internal energy at 298.15 K (Hartree): -379.925063
Enthalpy at 298.15 K (Hartree): -379.924119
Free energy at 298.15 K (Hartree): -379.963847
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1546.133230298
Atomization energy at 298.15 K (kcal/mol): -1555.832636911
Atomization enthalpy at 298.15 K (kcal/mol): -1564.723184423
Atomization free energy at 298.15 K (kcal/mol): -1438.57693268