Molecule SMILES: CCc1nc(nn1C)O
Rotational constants A, B, C (GHz): 2.75969, 1.27672, 0.94251
Dipole moment mu (Debye): 3.5427
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1262.1302
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -435.308752
Internal energy at 298.15 K (Hartree): -435.2996
Enthalpy at 298.15 K (Hartree): -435.298656
Free energy at 298.15 K (Hartree): -435.343361
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1729.5861139571
Atomization energy at 298.15 K (kcal/mol): -1739.840238526
Atomization enthalpy at 298.15 K (kcal/mol): -1749.916150539
Atomization free energy at 298.15 K (kcal/mol): -1607.80983489