Molecule SMILES: CC(C)Cn1cnnn1
Rotational constants A, B, C (GHz): 4.15357, 0.95264, 0.88087
Dipole moment mu (Debye): 5.9236
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1370.5194
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -415.381134
Internal energy at 298.15 K (Hartree): -415.372185
Enthalpy at 298.15 K (Hartree): -415.37124
Free energy at 298.15 K (Hartree): -415.415971
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1762.7355319
Atomization energy at 298.15 K (kcal/mol): -1774.0055935401
Atomization enthalpy at 298.15 K (kcal/mol): -1784.673874049
Atomization free energy at 298.15 K (kcal/mol): -1634.3647607521