Molecule SMILES: CC1CCC1C(O)C#N
Rotational constants A, B, C (GHz): 2.6647, 1.16745, 0.90019
Dipole moment mu (Debye): 3.646
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1320.0064
Zero-point vibrational energy (Hartree): 0.170375
Internal energy at 0 K (Hartree): -403.14905
Internal energy at 298.15 K (Hartree): -403.139512
Enthalpy at 298.15 K (Hartree): -403.138568
Free energy at 298.15 K (Hartree): -403.183597
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1926.5800143271
Atomization energy at 298.15 K (kcal/mol): -1938.3702809281
Atomization enthalpy at 298.15 K (kcal/mol): -1949.632184951
Atomization free energy at 298.15 K (kcal/mol): -1792.0100817681