Molecule SMILES: CC1(C)CC1(O)CC#N
Rotational constants A, B, C (GHz): 3.22096, 1.05038, 0.92339
Dipole moment mu (Debye): 3.3782
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1328.809
Zero-point vibrational energy (Hartree): 0.168327
Internal energy at 0 K (Hartree): -403.157522
Internal energy at 298.15 K (Hartree): -403.147459
Enthalpy at 298.15 K (Hartree): -403.146515
Free energy at 298.15 K (Hartree): -403.192154
Heat capacity at 298.15 K (cal/mol K): 37.522
Atomization energy at 0 K (kcal/mol): -1931.896270575
Atomization energy at 298.15 K (kcal/mol): -1943.3570949511
Atomization enthalpy at 298.15 K (kcal/mol): -1954.618998974
Atomization free energy at 298.15 K (kcal/mol): -1797.3796762811