Molecule SMILES: C#CC12CNC1CO2
Rotational constants A, B, C (GHz): 3.68192, 1.93047, 1.55754
Dipole moment mu (Debye): 2.4445
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 836.3803
Zero-point vibrational energy (Hartree): 0.118631
Internal energy at 0 K (Hartree): -362.570363
Internal energy at 298.15 K (Hartree): -362.563312
Enthalpy at 298.15 K (Hartree): -362.562368
Free energy at 298.15 K (Hartree): -362.601523
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1467.98200442
Atomization energy at 298.15 K (kcal/mol): -1476.889494675
Atomization enthalpy at 298.15 K (kcal/mol): -1485.187046182
Atomization free energy at 298.15 K (kcal/mol): -1367.155740827