Molecule SMILES: O=C1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.10294, 1.44839, 1.31375
Dipole moment mu (Debye): 2.5795
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 898.4037
Zero-point vibrational energy (Hartree): 0.095664
Internal energy at 0 K (Hartree): -361.466989
Internal energy at 298.15 K (Hartree): -361.460302
Enthalpy at 298.15 K (Hartree): -361.459358
Free energy at 298.15 K (Hartree): -361.497997
Heat capacity at 298.15 K (cal/mol K): 24.972
Atomization energy at 0 K (kcal/mol): -1403.4565089681
Atomization energy at 298.15 K (kcal/mol): -1410.8153070111
Atomization enthalpy at 298.15 K (kcal/mol): -1417.926866508
Atomization free energy at 298.15 K (kcal/mol): -1315.905825779