Molecule SMILES: CC1C(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.93782, 1.25544, 0.93411
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1232.8723
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -401.968906
Internal energy at 298.15 K (Hartree): -401.95997
Enthalpy at 298.15 K (Hartree): -401.959026
Free energy at 298.15 K (Hartree): -402.002553
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1813.880652945
Atomization energy at 298.15 K (kcal/mol): -1824.2715744761
Atomization enthalpy at 298.15 K (kcal/mol): -1834.347486489
Atomization free energy at 298.15 K (kcal/mol): -1692.116924058