Molecule SMILES: CC12CCC1CC2C#N
Rotational constants A, B, C (GHz): 2.39915, 1.40642, 1.27905
Dipole moment mu (Debye): 4.1755
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1120.9538
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -366.013194
Internal energy at 298.15 K (Hartree): -366.004666
Enthalpy at 298.15 K (Hartree): -366.003722
Free energy at 298.15 K (Hartree): -366.04639
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1978.0050043861
Atomization energy at 298.15 K (kcal/mol): -1990.4296825861
Atomization enthalpy at 298.15 K (kcal/mol): -2001.691586609
Atomization free energy at 298.15 K (kcal/mol): -1842.84333084