Molecule SMILES: CC1NC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.70618, 1.8319, 1.29677
Dipole moment mu (Debye): 3.2244
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 962.7286
Zero-point vibrational energy (Hartree): 0.115997
Internal energy at 0 K (Hartree): -362.611113
Internal energy at 298.15 K (Hartree): -362.602655
Enthalpy at 298.15 K (Hartree): -362.601711
Free energy at 298.15 K (Hartree): -362.643961
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1493.55299617
Atomization energy at 298.15 K (kcal/mol): -1501.5775812621
Atomization enthalpy at 298.15 K (kcal/mol): -1509.875132769
Atomization free energy at 298.15 K (kcal/mol): -1393.785967769