Molecule SMILES: CC1(C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.19938, 1.6003, 1.52648
Dipole moment mu (Debye): 2.8661
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 909.0235
Zero-point vibrational energy (Hartree): 0.141198
Internal energy at 0 K (Hartree): -363.840774
Internal energy at 298.15 K (Hartree): -363.833067
Enthalpy at 298.15 K (Hartree): -363.832123
Free energy at 298.15 K (Hartree): -363.8723
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1637.3247207051
Atomization energy at 298.15 K (kcal/mol): -1647.5976705441
Atomization enthalpy at 298.15 K (kcal/mol): -1657.081214061
Atomization free energy at 298.15 K (kcal/mol): -1523.357163634