Molecule SMILES: CC12CCC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.28103, 1.50757, 1.45879
Dipole moment mu (Debye): 3.4869
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1052.067
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -382.055032
Internal energy at 298.15 K (Hartree): -382.046497
Enthalpy at 298.15 K (Hartree): -382.045553
Free energy at 298.15 K (Hartree): -382.087963
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1855.654554584
Atomization energy at 298.15 K (kcal/mol): -1867.1856599681
Atomization enthalpy at 298.15 K (kcal/mol): -1877.854567986
Atomization free energy at 298.15 K (kcal/mol): -1726.7039651201