Molecule SMILES: CCC12CN1C1C(C)C21
Rotational constants A, B, C (GHz): 3.34819, 1.19393, 1.10595
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1243.382
Zero-point vibrational energy (Hartree): 0.193665
Internal energy at 0 K (Hartree): -367.12453
Internal energy at 298.15 K (Hartree): -367.115464
Enthalpy at 298.15 K (Hartree): -367.114519
Free energy at 298.15 K (Hartree): -367.158233
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -2047.526726496
Atomization energy at 298.15 K (kcal/mol): -2061.390910342
Atomization enthalpy at 298.15 K (kcal/mol): -2073.838178866
Atomization free energy at 298.15 K (kcal/mol): -1899.312238241