Molecule SMILES: NC1(COC2CC12)C#N
Rotational constants A, B, C (GHz): 2.70111, 1.4684, 1.32893
Dipole moment mu (Debye): 3.1495
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1024.4793
Zero-point vibrational energy (Hartree): 0.137346
Internal energy at 0 K (Hartree): -417.993711
Internal energy at 298.15 K (Hartree): -417.985712
Enthalpy at 298.15 K (Hartree): -417.984767
Free energy at 298.15 K (Hartree): -418.02608
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1680.8418423461
Atomization energy at 298.15 K (kcal/mol): -1690.931559557
Atomization enthalpy at 298.15 K (kcal/mol): -1700.413848056
Atomization free energy at 298.15 K (kcal/mol): -1564.653530924