Molecule SMILES: C(CO)n1nc(nn1)O
Rotational constants A, B, C (GHz): 5.04021, 0.83498, 0.7558
Dipole moment mu (Debye): 1.6714
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1433.8533
Zero-point vibrational energy (Hartree): 0.113492
Internal energy at 0 K (Hartree): -487.241539
Internal energy at 298.15 K (Hartree): -487.233172
Enthalpy at 298.15 K (Hartree): -487.232228
Free energy at 298.15 K (Hartree): -487.275714
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1402.471947347
Atomization energy at 298.15 K (kcal/mol): -1410.5517532311
Atomization enthalpy at 298.15 K (kcal/mol): -1418.8486772291
Atomization free energy at 298.15 K (kcal/mol): -1299.915641441