Molecule SMILES: O=CC1C2C(CN12)C#C
Rotational constants A, B, C (GHz): 3.73814, 1.13753, 1.04408
Dipole moment mu (Debye): 1.6542
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1159.3909
Zero-point vibrational energy (Hartree): 0.122715
Internal energy at 0 K (Hartree): -400.665264
Internal energy at 298.15 K (Hartree): -400.657054
Enthalpy at 298.15 K (Hartree): -400.65611
Free energy at 298.15 K (Hartree): -400.69826
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1623.685185081
Atomization energy at 298.15 K (kcal/mol): -1632.754572658
Atomization enthalpy at 298.15 K (kcal/mol): -1641.644492661
Atomization free energy at 298.15 K (kcal/mol): -1514.8839096071