Molecule SMILES: CC(O)C1CC1C#N
Rotational constants A, B, C (GHz): 3.1261, 1.50098, 1.19043
Dipole moment mu (Debye): 5.5117
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1041.5894
Zero-point vibrational energy (Hartree): 0.1411
Internal energy at 0 K (Hartree): -363.864994
Internal energy at 298.15 K (Hartree): -363.856352
Enthalpy at 298.15 K (Hartree): -363.855408
Free energy at 298.15 K (Hartree): -363.89834
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1652.5229886851
Atomization energy at 298.15 K (kcal/mol): -1662.209217609
Atomization enthalpy at 298.15 K (kcal/mol): -1671.692761126
Atomization free energy at 298.15 K (kcal/mol): -1539.697497994