Molecule SMILES: OC12C3NC1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.13874, 1.57737, 1.31387
Dipole moment mu (Debye): 2.1576
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 974.423
Zero-point vibrational energy (Hartree): 0.124466
Internal energy at 0 K (Hartree): -437.772518
Internal energy at 298.15 K (Hartree): -437.765446
Enthalpy at 298.15 K (Hartree): -437.764501
Free energy at 298.15 K (Hartree): -437.803759
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1554.312182604
Atomization energy at 298.15 K (kcal/mol): -1564.095047914
Atomization enthalpy at 298.15 K (kcal/mol): -1572.984340408
Atomization free energy at 298.15 K (kcal/mol): -1444.1536051631