Molecule SMILES: CC#CC(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.53631, 1.03148, 0.87575
Dipole moment mu (Debye): 3.8213
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1434.9092
Zero-point vibrational energy (Hartree): 0.167534
Internal energy at 0 K (Hartree): -403.172827
Internal energy at 298.15 K (Hartree): -403.161476
Enthalpy at 298.15 K (Hartree): -403.160531
Free energy at 298.15 K (Hartree): -403.210668
Heat capacity at 298.15 K (cal/mol K): 39.812
Atomization energy at 0 K (kcal/mol): -1941.5002958201
Atomization energy at 298.15 K (kcal/mol): -1952.1528886041
Atomization enthalpy at 298.15 K (kcal/mol): -1963.414165118
Atomization free energy at 298.15 K (kcal/mol): -1808.9973779071