Molecule SMILES: CC1C2COC(=N)N12
Rotational constants A, B, C (GHz): 3.04847, 2.30072, 1.85448
Dipole moment mu (Debye): 4.0891
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 786.3335
Zero-point vibrational energy (Hartree): 0.132085
Internal energy at 0 K (Hartree): -379.913828
Internal energy at 298.15 K (Hartree): -379.906853
Enthalpy at 298.15 K (Hartree): -379.905909
Free energy at 298.15 K (Hartree): -379.944943
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1534.5625918471
Atomization energy at 298.15 K (kcal/mol): -1544.4056980211
Atomization enthalpy at 298.15 K (kcal/mol): -1553.296245533
Atomization free energy at 298.15 K (kcal/mol): -1426.7145025441