Molecule SMILES: CC1OC23CN(C2)C13C
Rotational constants A, B, C (GHz): 2.63899, 1.69413, 1.4189
Dipole moment mu (Debye): 0.7296
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1023.4318
Zero-point vibrational energy (Hartree): 0.169556
Internal energy at 0 K (Hartree): -402.974277
Internal energy at 298.15 K (Hartree): -402.966007
Enthalpy at 298.15 K (Hartree): -402.965063
Free energy at 298.15 K (Hartree): -403.006382
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1816.90838387
Atomization energy at 298.15 K (kcal/mol): -1829.494331883
Atomization enthalpy at 298.15 K (kcal/mol): -1840.756235906
Atomization free energy at 298.15 K (kcal/mol): -1680.806074333