Molecule SMILES: CC1(C)NC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.91553, 1.6705, 1.10095
Dipole moment mu (Debye): 3.9907
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1160.1629
Zero-point vibrational energy (Hartree): 0.144692
Internal energy at 0 K (Hartree): -401.947158
Internal energy at 298.15 K (Hartree): -401.937596
Enthalpy at 298.15 K (Hartree): -401.936652
Free energy at 298.15 K (Hartree): -401.981367
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1800.233587213
Atomization energy at 298.15 K (kcal/mol): -1810.23168811
Atomization enthalpy at 298.15 K (kcal/mol): -1820.307600123
Atomization free energy at 298.15 K (kcal/mol): -1678.822518384