Molecule SMILES: CC12CC3(NC1C23)C#N
Rotational constants A, B, C (GHz): 4.15643, 1.23411, 1.1201
Dipole moment mu (Debye): 4.417
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1107.5427
Zero-point vibrational energy (Hartree): 0.136763
Internal energy at 0 K (Hartree): -380.815403
Internal energy at 298.15 K (Hartree): -380.807759
Enthalpy at 298.15 K (Hartree): -380.806815
Free energy at 298.15 K (Hartree): -380.847252
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1705.627820337
Atomization energy at 298.15 K (kcal/mol): -1715.940930752
Atomization enthalpy at 298.15 K (kcal/mol): -1725.42384676
Atomization free energy at 298.15 K (kcal/mol): -1589.3692279071