Molecule SMILES: CC(CCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.0587, 0.65853, 0.6141
Dipole moment mu (Debye): 4.8867
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1811.03
Zero-point vibrational energy (Hartree): 0.169565
Internal energy at 0 K (Hartree): -403.146723
Internal energy at 298.15 K (Hartree): -403.136774
Enthalpy at 298.15 K (Hartree): -403.13583
Free energy at 298.15 K (Hartree): -403.18297
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1925.1198008841
Atomization energy at 298.15 K (kcal/mol): -1936.6521612861
Atomization enthalpy at 298.15 K (kcal/mol): -1947.914065309
Atomization free energy at 298.15 K (kcal/mol): -1791.6166336251