Molecule SMILES: CC1C(O)C1CCC#N
Rotational constants A, B, C (GHz): 3.25653, 0.79618, 0.75494
Dipole moment mu (Debye): 5.6196
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1570.3981
Zero-point vibrational energy (Hartree): 0.169791
Internal energy at 0 K (Hartree): -403.150993
Internal energy at 298.15 K (Hartree): -403.140925
Enthalpy at 298.15 K (Hartree): -403.13998
Free energy at 298.15 K (Hartree): -403.186748
Heat capacity at 298.15 K (cal/mol K): 36.033
Atomization energy at 0 K (kcal/mol): -1927.7992643141
Atomization energy at 298.15 K (kcal/mol): -1939.256951145
Atomization enthalpy at 298.15 K (kcal/mol): -1950.518227659
Atomization free energy at 298.15 K (kcal/mol): -1793.9873626271