Molecule SMILES: CCn1cnc(c1C)C
Rotational constants A, B, C (GHz): 2.89571, 1.25066, 0.95604
Dipole moment mu (Debye): 3.7811
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1311.8523
Zero-point vibrational energy (Hartree): 0.182468
Internal energy at 0 K (Hartree): -383.329046
Internal energy at 298.15 K (Hartree): -383.319087
Enthalpy at 298.15 K (Hartree): -383.318143
Free energy at 298.15 K (Hartree): -383.364409
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -2027.258185796
Atomization energy at 298.15 K (kcal/mol): -2039.6728238521
Atomization enthalpy at 298.15 K (kcal/mol): -2051.52772388
Atomization free energy at 298.15 K (kcal/mol): -1886.462736448