Molecule SMILES: CC1C2NC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.23208, 1.30638, 1.03288
Dipole moment mu (Debye): 3.5309
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1152.7748
Zero-point vibrational energy (Hartree): 0.122167
Internal energy at 0 K (Hartree): -400.687233
Internal energy at 298.15 K (Hartree): -400.678629
Enthalpy at 298.15 K (Hartree): -400.677685
Free energy at 298.15 K (Hartree): -400.72039
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1637.470930302
Atomization energy at 298.15 K (kcal/mol): -1646.2930793331
Atomization enthalpy at 298.15 K (kcal/mol): -1655.182999336
Atomization free energy at 298.15 K (kcal/mol): -1528.770683777