Molecule SMILES: CCC1CC(C)(N1)C#N
Rotational constants A, B, C (GHz): 3.65437, 0.90665, 0.86987
Dipole moment mu (Debye): 5.1252
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1443.1154
Zero-point vibrational energy (Hartree): 0.181814
Internal energy at 0 K (Hartree): -383.273346
Internal energy at 298.15 K (Hartree): -383.263532
Enthalpy at 298.15 K (Hartree): -383.262588
Free energy at 298.15 K (Hartree): -383.308003
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -1992.3059344961
Atomization energy at 298.15 K (kcal/mol): -2004.8115613571
Atomization enthalpy at 298.15 K (kcal/mol): -2016.666461385
Atomization free energy at 298.15 K (kcal/mol): -1851.0674637941