Molecule SMILES: CC12NC1C(C#C)C2=O
Rotational constants A, B, C (GHz): 3.13305, 1.32367, 1.0469
Dipole moment mu (Debye): 3.8842
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1145.1996
Zero-point vibrational energy (Hartree): 0.121937
Internal energy at 0 K (Hartree): -400.684802
Internal energy at 298.15 K (Hartree): -400.676134
Enthalpy at 298.15 K (Hartree): -400.675189
Free energy at 298.15 K (Hartree): -400.718112
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1635.945455923
Atomization energy at 298.15 K (kcal/mol): -1644.7274443781
Atomization enthalpy at 298.15 K (kcal/mol): -1653.616736872
Atomization free energy at 298.15 K (kcal/mol): -1527.3412182751