Molecule SMILES: O=C1CC2CC12C#N
Rotational constants A, B, C (GHz): 3.29349, 2.00946, 1.43423
Dipole moment mu (Debye): 5.4315
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 839.7811
Zero-point vibrational energy (Hartree): 0.095697
Internal energy at 0 K (Hartree): -361.466848
Internal energy at 298.15 K (Hartree): -361.460106
Enthalpy at 298.15 K (Hartree): -361.459162
Free energy at 298.15 K (Hartree): -361.497909
Heat capacity at 298.15 K (cal/mol K): 24.982
Atomization energy at 0 K (kcal/mol): -1403.3680301991
Atomization energy at 298.15 K (kcal/mol): -1410.692315247
Atomization enthalpy at 298.15 K (kcal/mol): -1417.803874744
Atomization free energy at 298.15 K (kcal/mol): -1315.850604987