Molecule SMILES: CC1(C=CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.29373, 1.59502, 1.37593
Dipole moment mu (Debye): 3.3093
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1021.1595
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -400.757027
Internal energy at 298.15 K (Hartree): -400.748356
Enthalpy at 298.15 K (Hartree): -400.747412
Free energy at 298.15 K (Hartree): -400.790074
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1681.267293448
Atomization energy at 298.15 K (kcal/mol): -1690.0473993761
Atomization enthalpy at 298.15 K (kcal/mol): -1698.937319379
Atomization free energy at 298.15 K (kcal/mol): -1572.498020933