Molecule SMILES: OC12C3C1C1(C#C)C2N31
Rotational constants A, B, C (GHz): 4.72617, 1.21648, 1.17083
Dipole moment mu (Debye): 1.4803
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1040.7753
Zero-point vibrational energy (Hartree): 0.098884
Internal energy at 0 K (Hartree): -399.378212
Internal energy at 298.15 K (Hartree): -399.370982
Enthalpy at 298.15 K (Hartree): -399.370038
Free energy at 298.15 K (Hartree): -399.409577
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1443.9000915271
Atomization energy at 298.15 K (kcal/mol): -1451.8073324361
Atomization enthalpy at 298.15 K (kcal/mol): -1459.511260429
Atomization free energy at 298.15 K (kcal/mol): -1347.4463106461