Molecule SMILES: CC1(CC1)NC(=O)C#C
Rotational constants A, B, C (GHz): 3.4978, 0.9623, 0.91707
Dipole moment mu (Debye): 3.4603
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1351.2715
Zero-point vibrational energy (Hartree): 0.145178
Internal energy at 0 K (Hartree): -401.930529
Internal energy at 298.15 K (Hartree): -401.920921
Enthalpy at 298.15 K (Hartree): -401.919976
Free energy at 298.15 K (Hartree): -401.965278
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -1789.798740052
Atomization energy at 298.15 K (kcal/mol): -1799.7679755351
Atomization enthalpy at 298.15 K (kcal/mol): -1809.843260039
Atomization free energy at 298.15 K (kcal/mol): -1668.726526083