Molecule SMILES: CC1(O)CC(C)(C1)C#N
Rotational constants A, B, C (GHz): 2.86241, 1.17483, 0.97562
Dipole moment mu (Debye): 5.1237
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1267.0784
Zero-point vibrational energy (Hartree): 0.168646
Internal energy at 0 K (Hartree): -403.163699
Internal energy at 298.15 K (Hartree): -403.15396
Enthalpy at 298.15 K (Hartree): -403.153016
Free energy at 298.15 K (Hartree): -403.197772
Heat capacity at 298.15 K (cal/mol K): 36.943
Atomization energy at 0 K (kcal/mol): -1935.7723936681
Atomization energy at 298.15 K (kcal/mol): -1947.43653096
Atomization enthalpy at 298.15 K (kcal/mol): -1958.698434983
Atomization free energy at 298.15 K (kcal/mol): -1800.905021843