Molecule SMILES: CC1C2NC(C#C)C12O
Rotational constants A, B, C (GHz): 2.14979, 1.48325, 1.31502
Dipole moment mu (Debye): 0.8341
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1092.1207
Zero-point vibrational energy (Hartree): 0.145645
Internal energy at 0 K (Hartree): -401.856317
Internal energy at 298.15 K (Hartree): -401.847253
Enthalpy at 298.15 K (Hartree): -401.846309
Free energy at 298.15 K (Hartree): -401.889591
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1743.230042144
Atomization energy at 298.15 K (kcal/mol): -1753.5406425231
Atomization enthalpy at 298.15 K (kcal/mol): -1763.616554536
Atomization free energy at 298.15 K (kcal/mol): -1621.2322524