Molecule SMILES: CC1(CCC1)NCC#N
Rotational constants A, B, C (GHz): 2.77695, 1.12337, 0.98679
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1295.97
Zero-point vibrational energy (Hartree): 0.182735
Internal energy at 0 K (Hartree): -383.26626
Internal energy at 298.15 K (Hartree): -383.256828
Enthalpy at 298.15 K (Hartree): -383.255884
Free energy at 298.15 K (Hartree): -383.300873
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -1987.859405722
Atomization energy at 298.15 K (kcal/mol): -2000.604741021
Atomization enthalpy at 298.15 K (kcal/mol): -2012.459641049
Atomization free energy at 298.15 K (kcal/mol): -1846.5933246241