Molecule SMILES: C1CCC(C1)(CO)C#N
Rotational constants A, B, C (GHz): 2.25316, 1.34043, 1.12606
Dipole moment mu (Debye): 3.3569
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1194.2862
Zero-point vibrational energy (Hartree): 0.172324
Internal energy at 0 K (Hartree): -403.179183
Internal energy at 298.15 K (Hartree): -403.170163
Enthalpy at 298.15 K (Hartree): -403.169219
Free energy at 298.15 K (Hartree): -403.213421
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1945.4887430241
Atomization energy at 298.15 K (kcal/mol): -1957.604059287
Atomization enthalpy at 298.15 K (kcal/mol): -1968.86596331
Atomization free energy at 298.15 K (kcal/mol): -1810.724910184