Molecule SMILES: CC(C)c1ncn(n1)C
Rotational constants A, B, C (GHz): 3.94574, 0.97025, 0.94309
Dipole moment mu (Debye): 2.7784
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1381.9351
Zero-point vibrational energy (Hartree): 0.171615
Internal energy at 0 K (Hartree): -399.371872
Internal energy at 298.15 K (Hartree): -399.362379
Enthalpy at 298.15 K (Hartree): -399.361434
Free energy at 298.15 K (Hartree): -399.406873
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1905.527714886
Atomization energy at 298.15 K (kcal/mol): -1917.345591883
Atomization enthalpy at 298.15 K (kcal/mol): -1928.606868397
Atomization free energy at 298.15 K (kcal/mol): -1770.8824812471