Molecule SMILES: O=C1CNC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.37223, 1.56739, 1.38866
Dipole moment mu (Debye): 2.8194
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1004.7218
Zero-point vibrational energy (Hartree): 0.124462
Internal energy at 0 K (Hartree): -400.710798
Internal energy at 298.15 K (Hartree): -400.702983
Enthalpy at 298.15 K (Hartree): -400.702039
Free energy at 298.15 K (Hartree): -400.743216
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1652.258179887
Atomization energy at 298.15 K (kcal/mol): -1661.575433519
Atomization enthalpy at 298.15 K (kcal/mol): -1670.465353522
Atomization free energy at 298.15 K (kcal/mol): -1543.094204211