Molecule SMILES: O=CC12CN1CC2C#C
Rotational constants A, B, C (GHz): 2.25753, 1.52713, 1.12949
Dipole moment mu (Debye): 2.6208
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1103.5433
Zero-point vibrational energy (Hartree): 0.122659
Internal energy at 0 K (Hartree): -400.674346
Internal energy at 298.15 K (Hartree): -400.666064
Enthalpy at 298.15 K (Hartree): -400.66512
Free energy at 298.15 K (Hartree): -400.707444
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1629.384221819
Atomization energy at 298.15 K (kcal/mol): -1638.408428748
Atomization enthalpy at 298.15 K (kcal/mol): -1647.298348751
Atomization free energy at 298.15 K (kcal/mol): -1520.6469522631