Molecule SMILES: CC1(CC#N)CC2CC12
Rotational constants A, B, C (GHz): 3.6824, 1.08274, 1.0147
Dipole moment mu (Debye): 4.0648
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1239.796
Zero-point vibrational energy (Hartree): 0.170991
Internal energy at 0 K (Hartree): -366.005242
Internal energy at 298.15 K (Hartree): -365.996572
Enthalpy at 298.15 K (Hartree): -365.995627
Free energy at 298.15 K (Hartree): -366.038418
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1973.015052818
Atomization energy at 298.15 K (kcal/mol): -1985.3506247401
Atomization enthalpy at 298.15 K (kcal/mol): -1996.611901254
Atomization free energy at 298.15 K (kcal/mol): -1837.840829092