Molecule SMILES: CC(C)Cn1cncn1
Rotational constants A, B, C (GHz): 4.09207, 0.9391, 0.90172
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1385.1935
Zero-point vibrational energy (Hartree): 0.172483
Internal energy at 0 K (Hartree): -399.365604
Internal energy at 298.15 K (Hartree): -399.356622
Enthalpy at 298.15 K (Hartree): -399.355678
Free energy at 298.15 K (Hartree): -399.400218
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1901.5944884741
Atomization energy at 298.15 K (kcal/mol): -1913.7330225701
Atomization enthalpy at 298.15 K (kcal/mol): -1924.994926593
Atomization free energy at 298.15 K (kcal/mol): -1766.706408852