Molecule SMILES: CC(O)C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.45848, 1.40362, 1.30303
Dipole moment mu (Debye): 2.0985
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1035.576
Zero-point vibrational energy (Hartree): 0.146525
Internal energy at 0 K (Hartree): -401.821914
Internal energy at 298.15 K (Hartree): -401.813946
Enthalpy at 298.15 K (Hartree): -401.813001
Free energy at 298.15 K (Hartree): -401.854622
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1721.6418500171
Atomization energy at 298.15 K (kcal/mol): -1732.64020026
Atomization enthalpy at 298.15 K (kcal/mol): -1742.715484764
Atomization free energy at 298.15 K (kcal/mol): -1599.288890179