Molecule SMILES: CCC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.57771, 1.31485, 1.18865
Dipole moment mu (Debye): 1.608
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1151.3802
Zero-point vibrational energy (Hartree): 0.195798
Internal energy at 0 K (Hartree): -367.157047
Internal energy at 298.15 K (Hartree): -367.149051
Enthalpy at 298.15 K (Hartree): -367.148107
Free energy at 298.15 K (Hartree): -367.189426
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -2067.931436649
Atomization energy at 298.15 K (kcal/mol): -2082.4670551251
Atomization enthalpy at 298.15 K (kcal/mol): -2094.914951158
Atomization free energy at 298.15 K (kcal/mol): -1918.8861264781