Molecule SMILES: N#CC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.31154, 1.60886, 1.1182
Dipole moment mu (Debye): 5.3273
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1051.4426
Zero-point vibrational energy (Hartree): 0.088714
Internal energy at 0 K (Hartree): -415.585488
Internal energy at 298.15 K (Hartree): -415.577854
Enthalpy at 298.15 K (Hartree): -415.57691
Free energy at 298.15 K (Hartree): -415.617908
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1425.363475667
Atomization energy at 298.15 K (kcal/mol): -1432.1280226871
Atomization enthalpy at 298.15 K (kcal/mol): -1439.238954675
Atomization free energy at 298.15 K (kcal/mol): -1335.949090748