Molecule SMILES: O=CC12CN1CC2C#N
Rotational constants A, B, C (GHz): 2.26686, 1.54248, 1.14035
Dipole moment mu (Debye): 3.4312
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1074.4246
Zero-point vibrational energy (Hartree): 0.112403
Internal energy at 0 K (Hartree): -416.780416
Internal energy at 298.15 K (Hartree): -416.772507
Enthalpy at 298.15 K (Hartree): -416.771563
Free energy at 298.15 K (Hartree): -416.813321
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1547.339930105
Atomization energy at 298.15 K (kcal/mol): -1555.709017638
Atomization enthalpy at 298.15 K (kcal/mol): -1564.005941636
Atomization free energy at 298.15 K (kcal/mol): -1444.858925279