Molecule SMILES: CC1CC(CC#N)O1
Rotational constants A, B, C (GHz): 5.11976, 1.10033, 1.01811
Dipole moment mu (Debye): 5.4335
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1170.3659
Zero-point vibrational energy (Hartree): 0.141635
Internal energy at 0 K (Hartree): -363.868323
Internal energy at 298.15 K (Hartree): -363.860106
Enthalpy at 298.15 K (Hartree): -363.859162
Free energy at 298.15 K (Hartree): -363.901778
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1654.611966146
Atomization energy at 298.15 K (kcal/mol): -1664.564886395
Atomization enthalpy at 298.15 K (kcal/mol): -1674.048429912
Atomization free energy at 298.15 K (kcal/mol): -1541.8548739361