Molecule SMILES: N=C1OC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.80507, 1.90611, 1.39906
Dipole moment mu (Debye): 4.5249
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 896.2375
Zero-point vibrational energy (Hartree): 0.102358
Internal energy at 0 K (Hartree): -436.682952
Internal energy at 298.15 K (Hartree): -436.67659
Enthalpy at 298.15 K (Hartree): -436.675646
Free energy at 298.15 K (Hartree): -436.71381
Heat capacity at 298.15 K (cal/mol K): 25.35
Atomization energy at 0 K (kcal/mol): -1498.451331424
Atomization energy at 298.15 K (kcal/mol): -1506.902622636
Atomization enthalpy at 298.15 K (kcal/mol): -1514.606550629
Atomization free energy at 298.15 K (kcal/mol): -1401.4233798081