Molecule SMILES: COC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.97004, 0.91093, 0.83524
Dipole moment mu (Debye): 5.0639
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1422.2982
Zero-point vibrational energy (Hartree): 0.171733
Internal energy at 0 K (Hartree): -403.173017
Internal energy at 298.15 K (Hartree): -403.163794
Enthalpy at 298.15 K (Hartree): -403.16285
Free energy at 298.15 K (Hartree): -403.208206
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1941.6195225301
Atomization energy at 298.15 K (kcal/mol): -1953.607454466
Atomization enthalpy at 298.15 K (kcal/mol): -1964.869358489
Atomization free energy at 298.15 K (kcal/mol): -1807.4524507491