Molecule SMILES: CC(C)n1nc(nn1)O
Rotational constants A, B, C (GHz): 4.11284, 1.06796, 0.93929
Dipole moment mu (Debye): 1.8131
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1265.2106
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -451.325275
Internal energy at 298.15 K (Hartree): -451.316636
Enthalpy at 298.15 K (Hartree): -451.315691
Free energy at 298.15 K (Hartree): -451.359535
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1591.35027382
Atomization energy at 298.15 K (kcal/mol): -1601.037130253
Atomization enthalpy at 298.15 K (kcal/mol): -1610.519418752
Atomization free energy at 298.15 K (kcal/mol): -1475.732368079