Molecule SMILES: O=CC12CN1C(C2)C#C
Rotational constants A, B, C (GHz): 2.97829, 1.19411, 0.99851
Dipole moment mu (Debye): 2.7077
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1192.252
Zero-point vibrational energy (Hartree): 0.122396
Internal energy at 0 K (Hartree): -400.673166
Internal energy at 298.15 K (Hartree): -400.664904
Enthalpy at 298.15 K (Hartree): -400.66396
Free energy at 298.15 K (Hartree): -400.706274
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1628.643761199
Atomization energy at 298.15 K (kcal/mol): -1637.680518308
Atomization enthalpy at 298.15 K (kcal/mol): -1646.570438311
Atomization free energy at 298.15 K (kcal/mol): -1519.9127667331