Molecule SMILES: CC1(CC(O)C1=O)C#N
Rotational constants A, B, C (GHz): 2.48449, 1.25138, 1.16224
Dipole moment mu (Debye): 2.9423
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1135.6985
Zero-point vibrational energy (Hartree): 0.121686
Internal energy at 0 K (Hartree): -437.900116
Internal energy at 298.15 K (Hartree): -437.890642
Enthalpy at 298.15 K (Hartree): -437.889698
Free energy at 298.15 K (Hartree): -437.934831
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1634.3810759861
Atomization energy at 298.15 K (kcal/mol): -1642.656664678
Atomization enthalpy at 298.15 K (kcal/mol): -1651.5465846811
Atomization free energy at 298.15 K (kcal/mol): -1526.402464811