Molecule SMILES: CCC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.10395, 1.0836, 1.02422
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1283.1746
Zero-point vibrational energy (Hartree): 0.194837
Internal energy at 0 K (Hartree): -367.056018
Internal energy at 298.15 K (Hartree): -367.047745
Enthalpy at 298.15 K (Hartree): -367.046801
Free energy at 298.15 K (Hartree): -367.088798
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -2004.5348298881
Atomization energy at 298.15 K (kcal/mol): -2018.8966283711
Atomization enthalpy at 298.15 K (kcal/mol): -2031.344524404
Atomization free energy at 298.15 K (kcal/mol): -1855.7411508261