Molecule SMILES: CC(N)(CC1CC1)C#N
Rotational constants A, B, C (GHz): 3.08984, 0.92138, 0.88589
Dipole moment mu (Debye): 3.0553
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1429.4404
Zero-point vibrational energy (Hartree): 0.181899
Internal energy at 0 K (Hartree): -383.270577
Internal energy at 298.15 K (Hartree): -383.260541
Enthalpy at 298.15 K (Hartree): -383.259597
Free energy at 298.15 K (Hartree): -383.305516
Heat capacity at 298.15 K (cal/mol K): 37.421
Atomization energy at 0 K (kcal/mol): -1990.568362075
Atomization energy at 298.15 K (kcal/mol): -2002.9346819381
Atomization enthalpy at 298.15 K (kcal/mol): -2014.789581966
Atomization free energy at 298.15 K (kcal/mol): -1849.506848911