Molecule SMILES: CC1C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.82602, 1.24704, 1.11388
Dipole moment mu (Debye): 5.466
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1098.6239
Zero-point vibrational energy (Hartree): 0.141195
Internal energy at 0 K (Hartree): -363.860645
Internal energy at 298.15 K (Hartree): -363.851879
Enthalpy at 298.15 K (Hartree): -363.850934
Free energy at 298.15 K (Hartree): -363.894469
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1649.793952044
Atomization energy at 298.15 K (kcal/mol): -1659.402369852
Atomization enthalpy at 298.15 K (kcal/mol): -1668.88528586
Atomization free energy at 298.15 K (kcal/mol): -1537.268410655