Molecule SMILES: O=C1CC23CC12OC=N3
Rotational constants A, B, C (GHz): 3.06933, 1.82177, 1.58538
Dipole moment mu (Debye): 2.4999
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 853.1762
Zero-point vibrational energy (Hartree): 0.10167
Internal energy at 0 K (Hartree): -436.651598
Internal energy at 298.15 K (Hartree): -436.645138
Enthalpy at 298.15 K (Hartree): -436.644193
Free energy at 298.15 K (Hartree): -436.682423
Heat capacity at 298.15 K (cal/mol K): 25.643
Atomization energy at 0 K (kcal/mol): -1478.7764142381
Atomization energy at 298.15 K (kcal/mol): -1487.166209568
Atomization enthalpy at 298.15 K (kcal/mol): -1494.869510052
Atomization free energy at 298.15 K (kcal/mol): -1381.7277548251