Molecule SMILES: C1C23COC=NC12CO3
Rotational constants A, B, C (GHz): 3.07695, 1.83176, 1.51878
Dipole moment mu (Debye): 0.9312
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 887.8663
Zero-point vibrational energy (Hartree): 0.126115
Internal energy at 0 K (Hartree): -437.835108
Internal energy at 298.15 K (Hartree): -437.828333
Enthalpy at 298.15 K (Hartree): -437.827388
Free energy at 298.15 K (Hartree): -437.86633
Heat capacity at 298.15 K (cal/mol K): 26.738
Atomization energy at 0 K (kcal/mol): -1593.587970914
Atomization energy at 298.15 K (kcal/mol): -1603.557206397
Atomization enthalpy at 298.15 K (kcal/mol): -1612.446498891
Atomization free energy at 298.15 K (kcal/mol): -1483.417470802