Molecule SMILES: OC1C23CCC12N=CO3
Rotational constants A, B, C (GHz): 2.85728, 1.74774, 1.60651
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 894.0543
Zero-point vibrational energy (Hartree): 0.125308
Internal energy at 0 K (Hartree): -437.829544
Internal energy at 298.15 K (Hartree): -437.8225
Enthalpy at 298.15 K (Hartree): -437.821556
Free energy at 298.15 K (Hartree): -437.860549
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1590.0965108381
Atomization energy at 298.15 K (kcal/mol): -1599.8969464
Atomization enthalpy at 298.15 K (kcal/mol): -1608.786866403
Atomization free energy at 298.15 K (kcal/mol): -1479.7898412731