Molecule SMILES: CC#CC1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 2.92527, 0.93446, 0.80195
Dipole moment mu (Debye): 4.1485
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1483.5221
Zero-point vibrational energy (Hartree): 0.145115
Internal energy at 0 K (Hartree): -401.954492
Internal energy at 298.15 K (Hartree): -401.944557
Enthalpy at 298.15 K (Hartree): -401.943613
Free energy at 298.15 K (Hartree): -401.991155
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -1804.8357382191
Atomization energy at 298.15 K (kcal/mol): -1814.5997782591
Atomization enthalpy at 298.15 K (kcal/mol): -1824.675690272
Atomization free energy at 298.15 K (kcal/mol): -1684.9645764761