Molecule SMILES: OC1C(O)C23CN(C2)C13
Rotational constants A, B, C (GHz): 2.97965, 1.5512, 1.33164
Dipole moment mu (Debye): 1.472
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 999.9588
Zero-point vibrational energy (Hartree): 0.147724
Internal energy at 0 K (Hartree): -438.914516
Internal energy at 298.15 K (Hartree): -438.906775
Enthalpy at 298.15 K (Hartree): -438.905831
Free energy at 298.15 K (Hartree): -438.946311
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1643.0745856721
Atomization energy at 298.15 K (kcal/mol): -1654.214752949
Atomization enthalpy at 298.15 K (kcal/mol): -1664.290664962
Atomization free energy at 298.15 K (kcal/mol): -1519.892686445