Molecule SMILES: C#CC12CN1CC21CO1
Rotational constants A, B, C (GHz): 2.35767, 1.7743, 1.21764
Dipole moment mu (Debye): 2.5064
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1031.4983
Zero-point vibrational energy (Hartree): 0.122664
Internal energy at 0 K (Hartree): -400.637201
Internal energy at 298.15 K (Hartree): -400.629356
Enthalpy at 298.15 K (Hartree): -400.628412
Free energy at 298.15 K (Hartree): -400.669425
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1606.075400014
Atomization energy at 298.15 K (kcal/mol): -1615.373828376
Atomization enthalpy at 298.15 K (kcal/mol): -1624.263748379
Atomization free energy at 298.15 K (kcal/mol): -1496.789687592