Molecule SMILES: CCC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.16677, 1.09736, 0.78561
Dipole moment mu (Debye): 4.2453
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1458.9901
Zero-point vibrational energy (Hartree): 0.169571
Internal energy at 0 K (Hartree): -403.147838
Internal energy at 298.15 K (Hartree): -403.13797
Enthalpy at 298.15 K (Hartree): -403.137026
Free energy at 298.15 K (Hartree): -403.183425
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1925.819473419
Atomization energy at 298.15 K (kcal/mol): -1937.4026620501
Atomization enthalpy at 298.15 K (kcal/mol): -1948.664566073
Atomization free energy at 298.15 K (kcal/mol): -1791.9021502201