Molecule SMILES: CC1(O)C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.17706, 1.67542, 1.42335
Dipole moment mu (Debye): 2.2307
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 983.0374
Zero-point vibrational energy (Hartree): 0.173028
Internal energy at 0 K (Hartree): -403.095475
Internal energy at 298.15 K (Hartree): -403.088211
Enthalpy at 298.15 K (Hartree): -403.087267
Free energy at 298.15 K (Hartree): -403.126581
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1892.9612196521
Atomization energy at 298.15 K (kcal/mol): -1906.178441719
Atomization enthalpy at 298.15 K (kcal/mol): -1917.440345742
Atomization free energy at 298.15 K (kcal/mol): -1756.232028624