Molecule SMILES: CC(C)(C)n1cncn1
Rotational constants A, B, C (GHz): 3.13149, 1.2935, 1.14857
Dipole moment mu (Debye): 3.403
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1159.7387
Zero-point vibrational energy (Hartree): 0.171726
Internal energy at 0 K (Hartree): -399.368329
Internal energy at 298.15 K (Hartree): -399.359461
Enthalpy at 298.15 K (Hartree): -399.358517
Free energy at 298.15 K (Hartree): -399.401764
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1903.3044504991
Atomization energy at 298.15 K (kcal/mol): -1915.5145206211
Atomization enthalpy at 298.15 K (kcal/mol): -1926.776424644
Atomization free energy at 298.15 K (kcal/mol): -1767.6765377661