Molecule SMILES: CC12COCC3CC1N23
Rotational constants A, B, C (GHz): 2.62207, 1.91587, 1.41247
Dipole moment mu (Debye): 0.5576
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 987.4681
Zero-point vibrational energy (Hartree): 0.173177
Internal energy at 0 K (Hartree): -403.112702
Internal energy at 298.15 K (Hartree): -403.105239
Enthalpy at 298.15 K (Hartree): -403.104295
Free energy at 298.15 K (Hartree): -403.144064
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1903.7713171951
Atomization energy at 298.15 K (kcal/mol): -1916.863664971
Atomization enthalpy at 298.15 K (kcal/mol): -1928.125568994
Atomization free energy at 298.15 K (kcal/mol): -1767.202768471