Molecule SMILES: CC1(CC#N)COCO1
Rotational constants A, B, C (GHz): 2.95235, 1.19498, 1.0994
Dipole moment mu (Debye): 4.3788
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1166.504
Zero-point vibrational energy (Hartree): 0.147138
Internal energy at 0 K (Hartree): -439.103825
Internal energy at 298.15 K (Hartree): -439.094948
Enthalpy at 298.15 K (Hartree): -439.094003
Free energy at 298.15 K (Hartree): -439.13793
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1761.867686953
Atomization energy at 298.15 K (kcal/mol): -1772.295004006
Atomization enthalpy at 298.15 K (kcal/mol): -1782.37028851
Atomization free energy at 298.15 K (kcal/mol): -1640.135333516