Molecule SMILES: CC1(CN1)C#CCCO
Rotational constants A, B, C (GHz): 4.46404, 0.56562, 0.54191
Dipole moment mu (Debye): 1.3184
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 2079.9703
Zero-point vibrational energy (Hartree): 0.169081
Internal energy at 0 K (Hartree): -403.090294
Internal energy at 298.15 K (Hartree): -403.079786
Enthalpy at 298.15 K (Hartree): -403.078842
Free energy at 298.15 K (Hartree): -403.127906
Heat capacity at 298.15 K (cal/mol K): 36.975
Atomization energy at 0 K (kcal/mol): -1889.710095523
Atomization energy at 298.15 K (kcal/mol): -1900.8916783941
Atomization enthalpy at 298.15 K (kcal/mol): -1912.153582417
Atomization free energy at 298.15 K (kcal/mol): -1757.063478049