Molecule SMILES: CC1(CC#N)CN2CC12
Rotational constants A, B, C (GHz): 3.73293, 1.09182, 1.02
Dipole moment mu (Debye): 3.7557
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1215.6861
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -382.041063
Internal energy at 298.15 K (Hartree): -382.032516
Enthalpy at 298.15 K (Hartree): -382.031572
Free energy at 298.15 K (Hartree): -382.074222
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1846.888881363
Atomization energy at 298.15 K (kcal/mol): -1858.412456639
Atomization enthalpy at 298.15 K (kcal/mol): -1869.081364657
Atomization free energy at 298.15 K (kcal/mol): -1718.0813639511