Molecule SMILES: CC12OC(C=C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.97054, 1.79826, 1.46734
Dipole moment mu (Debye): 2.7829
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 924.9019
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -437.8937
Internal energy at 298.15 K (Hartree): -437.886632
Enthalpy at 298.15 K (Hartree): -437.885687
Free energy at 298.15 K (Hartree): -437.924822
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1630.3549782421
Atomization energy at 298.15 K (kcal/mol): -1640.1403535881
Atomization enthalpy at 298.15 K (kcal/mol): -1649.029646082
Atomization free energy at 298.15 K (kcal/mol): -1520.1217272301