Molecule SMILES: CCN1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.8412, 1.04559, 0.91884
Dipole moment mu (Debye): 3.689
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1351.2712
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.939566
Internal energy at 298.15 K (Hartree): -401.930051
Enthalpy at 298.15 K (Hartree): -401.929107
Free energy at 298.15 K (Hartree): -401.974821
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1795.4695388851
Atomization energy at 298.15 K (kcal/mol): -1805.4971327051
Atomization enthalpy at 298.15 K (kcal/mol): -1815.573044718
Atomization free energy at 298.15 K (kcal/mol): -1674.7148444701