Molecule SMILES: O=C(CC#C)C1CN1
Rotational constants A, B, C (GHz): 6.92198, 1.0486, 0.9829
Dipole moment mu (Debye): 2.2468
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1162.954
Zero-point vibrational energy (Hartree): 0.117101
Internal energy at 0 K (Hartree): -362.615627
Internal energy at 298.15 K (Hartree): -362.607406
Enthalpy at 298.15 K (Hartree): -362.606462
Free energy at 298.15 K (Hartree): -362.64903
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1496.3855717961
Atomization energy at 298.15 K (kcal/mol): -1504.5588765211
Atomization enthalpy at 298.15 K (kcal/mol): -1512.856428028
Atomization free energy at 298.15 K (kcal/mol): -1396.96681089