Molecule SMILES: CC(C#N)C1C2CCC12
Rotational constants A, B, C (GHz): 2.82123, 1.19389, 1.00621
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1253.8947
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -366.001422
Internal energy at 298.15 K (Hartree): -365.99267
Enthalpy at 298.15 K (Hartree): -365.991725
Free energy at 298.15 K (Hartree): -366.03528
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1970.617968438
Atomization energy at 298.15 K (kcal/mol): -1982.902084622
Atomization enthalpy at 298.15 K (kcal/mol): -1994.163361136
Atomization free energy at 298.15 K (kcal/mol): -1835.87170585