Molecule SMILES: CC#CC1NC(=O)C1C
Rotational constants A, B, C (GHz): 3.3238, 0.89379, 0.8034
Dipole moment mu (Debye): 4.0157
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1482.3652
Zero-point vibrational energy (Hartree): 0.145661
Internal energy at 0 K (Hartree): -401.952608
Internal energy at 298.15 K (Hartree): -401.942535
Enthalpy at 298.15 K (Hartree): -401.941591
Free energy at 298.15 K (Hartree): -401.989592
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1803.653511263
Atomization energy at 298.15 K (kcal/mol): -1813.3309550611
Atomization enthalpy at 298.15 K (kcal/mol): -1823.406867074
Atomization free energy at 298.15 K (kcal/mol): -1683.9837799091