Molecule SMILES: CC#CC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.70461, 1.08478, 0.82804
Dipole moment mu (Debye): 3.6864
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1408.5507
Zero-point vibrational energy (Hartree): 0.145846
Internal energy at 0 K (Hartree): -401.957396
Internal energy at 298.15 K (Hartree): -401.947237
Enthalpy at 298.15 K (Hartree): -401.946293
Free energy at 298.15 K (Hartree): -401.994223
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -1806.6580243551
Atomization energy at 298.15 K (kcal/mol): -1816.2815023791
Atomization enthalpy at 298.15 K (kcal/mol): -1826.357414392
Atomization free energy at 298.15 K (kcal/mol): -1686.8897740881