Molecule SMILES: CC12COC3C1NC23
Rotational constants A, B, C (GHz): 3.21488, 2.75101, 1.82011
Dipole moment mu (Debye): 0.1866
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 758.6434
Zero-point vibrational energy (Hartree): 0.144143
Internal energy at 0 K (Hartree): -363.797689
Internal energy at 298.15 K (Hartree): -363.791408
Enthalpy at 298.15 K (Hartree): -363.790464
Free energy at 298.15 K (Hartree): -363.827648
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1610.28849544
Atomization energy at 298.15 K (kcal/mol): -1621.456273113
Atomization enthalpy at 298.15 K (kcal/mol): -1630.93981663
Atomization free energy at 298.15 K (kcal/mol): -1495.337631766