Molecule SMILES: CC(NC1CCC1)C#N
Rotational constants A, B, C (GHz): 4.00501, 0.80672, 0.70304
Dipole moment mu (Debye): 4.4302
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1613.9479
Zero-point vibrational energy (Hartree): 0.182631
Internal energy at 0 K (Hartree): -383.264945
Internal energy at 298.15 K (Hartree): -383.255324
Enthalpy at 298.15 K (Hartree): -383.25438
Free energy at 298.15 K (Hartree): -383.300204
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -1987.034231387
Atomization energy at 298.15 K (kcal/mol): -1999.660967485
Atomization enthalpy at 298.15 K (kcal/mol): -2011.515867513
Atomization free energy at 298.15 K (kcal/mol): -1846.173521103