Molecule SMILES: OC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 3.95608, 1.73023, 1.54713
Dipole moment mu (Debye): 3.2632
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 849.396
Zero-point vibrational energy (Hartree): 0.118801
Internal energy at 0 K (Hartree): -362.640116
Internal energy at 298.15 K (Hartree): -362.632902
Enthalpy at 298.15 K (Hartree): -362.631958
Free energy at 298.15 K (Hartree): -362.671326
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1511.752639697
Atomization energy at 298.15 K (kcal/mol): -1520.5578459851
Atomization enthalpy at 298.15 K (kcal/mol): -1528.855397492
Atomization free energy at 298.15 K (kcal/mol): -1410.9577515541