Molecule SMILES: CC(C#C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.40861, 1.37083, 0.91459
Dipole moment mu (Debye): 3.8673
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1256.9197
Zero-point vibrational energy (Hartree): 0.145972
Internal energy at 0 K (Hartree): -401.936628
Internal energy at 298.15 K (Hartree): -401.927155
Enthalpy at 298.15 K (Hartree): -401.926211
Free energy at 298.15 K (Hartree): -401.971364
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1793.6259174431
Atomization energy at 298.15 K (kcal/mol): -1803.6798666411
Atomization enthalpy at 298.15 K (kcal/mol): -1813.755778654
Atomization free energy at 298.15 K (kcal/mol): -1672.5455458571