Molecule SMILES: CC12COC1C1NC21
Rotational constants A, B, C (GHz): 3.126, 2.47899, 1.8878
Dipole moment mu (Debye): 3.069
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 774.7343
Zero-point vibrational energy (Hartree): 0.142823
Internal energy at 0 K (Hartree): -363.780866
Internal energy at 298.15 K (Hartree): -363.774173
Enthalpy at 298.15 K (Hartree): -363.773229
Free energy at 298.15 K (Hartree): -363.811251
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1599.7319115331
Atomization energy at 298.15 K (kcal/mol): -1610.641155498
Atomization enthalpy at 298.15 K (kcal/mol): -1620.124699015
Atomization free energy at 298.15 K (kcal/mol): -1485.048366693