Molecule SMILES: O=CN1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.26988, 1.56, 1.00769
Dipole moment mu (Debye): 4.6096
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1127.9412
Zero-point vibrational energy (Hartree): 0.113417
Internal energy at 0 K (Hartree): -416.84532
Internal energy at 298.15 K (Hartree): -416.837309
Enthalpy at 298.15 K (Hartree): -416.836365
Free energy at 298.15 K (Hartree): -416.878766
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1588.0677742411
Atomization energy at 298.15 K (kcal/mol): -1596.372855856
Atomization enthalpy at 298.15 K (kcal/mol): -1604.669779854
Atomization free energy at 298.15 K (kcal/mol): -1485.926251784