Molecule SMILES: CC1CCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.13118, 0.99151, 0.798
Dipole moment mu (Debye): 5.1761
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1447.0265
Zero-point vibrational energy (Hartree): 0.171356
Internal energy at 0 K (Hartree): -403.183281
Internal energy at 298.15 K (Hartree): -403.174064
Enthalpy at 298.15 K (Hartree): -403.173119
Free energy at 298.15 K (Hartree): -403.218345
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1948.0602749061
Atomization energy at 298.15 K (kcal/mol): -1960.0519718961
Atomization enthalpy at 298.15 K (kcal/mol): -1971.31324841
Atomization free energy at 298.15 K (kcal/mol): -1813.8147645001