Molecule SMILES: C#CCC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.36436, 1.41189, 1.02522
Dipole moment mu (Debye): 3.0521
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1185.5381
Zero-point vibrational energy (Hartree): 0.146358
Internal energy at 0 K (Hartree): -401.941298
Internal energy at 298.15 K (Hartree): -401.932069
Enthalpy at 298.15 K (Hartree): -401.931125
Free energy at 298.15 K (Hartree): -401.975324
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -1796.556384473
Atomization energy at 298.15 K (kcal/mol): -1806.763445867
Atomization enthalpy at 298.15 K (kcal/mol): -1816.83935788
Atomization free energy at 298.15 K (kcal/mol): -1675.030481497