Molecule SMILES: CC1(NC11CCC1)C#N
Rotational constants A, B, C (GHz): 2.57579, 1.37227, 1.11518
Dipole moment mu (Debye): 3.1721
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1165.3601
Zero-point vibrational energy (Hartree): 0.158997
Internal energy at 0 K (Hartree): -382.057145
Internal energy at 298.15 K (Hartree): -382.048213
Enthalpy at 298.15 K (Hartree): -382.047269
Free energy at 298.15 K (Hartree): -382.09079
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1856.980481101
Atomization energy at 298.15 K (kcal/mol): -1868.262465412
Atomization enthalpy at 298.15 K (kcal/mol): -1878.93137343
Atomization free energy at 298.15 K (kcal/mol): -1728.4779330631