Molecule SMILES: CC12CN1CC21CO1
Rotational constants A, B, C (GHz): 3.32193, 2.11843, 1.65161
Dipole moment mu (Debye): 2.2912
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 836.5833
Zero-point vibrational energy (Hartree): 0.141487
Internal energy at 0 K (Hartree): -363.795429
Internal energy at 298.15 K (Hartree): -363.788078
Enthalpy at 298.15 K (Hartree): -363.787134
Free energy at 298.15 K (Hartree): -363.826707
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1608.8703251
Atomization energy at 298.15 K (kcal/mol): -1619.366668143
Atomization enthalpy at 298.15 K (kcal/mol): -1628.85021166
Atomization free energy at 298.15 K (kcal/mol): -1494.747145797