Molecule SMILES: CC1C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 3.04041, 1.51514, 1.42484
Dipole moment mu (Debye): 4.7865
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 975.4018
Zero-point vibrational energy (Hartree): 0.140298
Internal energy at 0 K (Hartree): -363.866392
Internal energy at 298.15 K (Hartree): -363.857327
Enthalpy at 298.15 K (Hartree): -363.856383
Free energy at 298.15 K (Hartree): -363.899613
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1653.4002462671
Atomization energy at 298.15 K (kcal/mol): -1662.821038884
Atomization enthalpy at 298.15 K (kcal/mol): -1672.304582401
Atomization free energy at 298.15 K (kcal/mol): -1540.496316951