Molecule SMILES: CC1C(O)CCC1C#N
Rotational constants A, B, C (GHz): 2.16479, 1.53315, 1.24021
Dipole moment mu (Debye): 5.2337
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1120.406
Zero-point vibrational energy (Hartree): 0.171822
Internal energy at 0 K (Hartree): -403.181689
Internal energy at 298.15 K (Hartree): -403.172569
Enthalpy at 298.15 K (Hartree): -403.171624
Free energy at 298.15 K (Hartree): -403.215747
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1947.0612805781
Atomization energy at 298.15 K (kcal/mol): -1959.113845941
Atomization enthalpy at 298.15 K (kcal/mol): -1970.375122455
Atomization free energy at 298.15 K (kcal/mol): -1812.1844961181