Molecule SMILES: CC12C3CN(C13)C2CO
Rotational constants A, B, C (GHz): 2.69843, 1.4876, 1.15137
Dipole moment mu (Debye): 2.8814
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1125.0213
Zero-point vibrational energy (Hartree): 0.171312
Internal energy at 0 K (Hartree): -403.0662
Internal energy at 298.15 K (Hartree): -403.057829
Enthalpy at 298.15 K (Hartree): -403.056885
Free energy at 298.15 K (Hartree): -403.099107
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1874.590893677
Atomization energy at 298.15 K (kcal/mol): -1887.1134632811
Atomization enthalpy at 298.15 K (kcal/mol): -1898.375367304
Atomization free energy at 298.15 K (kcal/mol): -1738.991846358