Molecule SMILES: C1CC2OC3C4C2N4C13
Rotational constants A, B, C (GHz): 2.8254, 2.22495, 2.00738
Dipole moment mu (Debye): 0.3419
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 806.4703
Zero-point vibrational energy (Hartree): 0.152474
Internal energy at 0 K (Hartree): -401.919161
Internal energy at 298.15 K (Hartree): -401.913375
Enthalpy at 298.15 K (Hartree): -401.91243
Free energy at 298.15 K (Hartree): -401.948977
Heat capacity at 298.15 K (cal/mol K): 25.212
Atomization energy at 0 K (kcal/mol): -1782.66521774
Atomization energy at 298.15 K (kcal/mol): -1795.032792621
Atomization enthalpy at 298.15 K (kcal/mol): -1805.108077125
Atomization free energy at 298.15 K (kcal/mol): -1658.497501874