Molecule SMILES: CC(O)C1CC1(C)C#N
Rotational constants A, B, C (GHz): 2.76511, 0.99809, 0.95417
Dipole moment mu (Debye): 4.006
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1360.6407
Zero-point vibrational energy (Hartree): 0.168854
Internal energy at 0 K (Hartree): -403.157319
Internal energy at 298.15 K (Hartree): -403.147129
Enthalpy at 298.15 K (Hartree): -403.146185
Free energy at 298.15 K (Hartree): -403.192378
Heat capacity at 298.15 K (cal/mol K): 37.255
Atomization energy at 0 K (kcal/mol): -1931.768886248
Atomization energy at 298.15 K (kcal/mol): -1943.150016981
Atomization enthalpy at 298.15 K (kcal/mol): -1954.411921004
Atomization free energy at 298.15 K (kcal/mol): -1797.520238297