Molecule SMILES: CC(CCC#N)C1CO1
Rotational constants A, B, C (GHz): 3.40989, 0.7272, 0.63032
Dipole moment mu (Debye): 5.3232
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1738.2771
Zero-point vibrational energy (Hartree): 0.169438
Internal energy at 0 K (Hartree): -403.147226
Internal energy at 298.15 K (Hartree): -403.137264
Enthalpy at 298.15 K (Hartree): -403.13632
Free energy at 298.15 K (Hartree): -403.18328
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1925.435437911
Atomization energy at 298.15 K (kcal/mol): -1936.9596406961
Atomization enthalpy at 298.15 K (kcal/mol): -1948.221544719
Atomization free energy at 298.15 K (kcal/mol): -1791.8111614151