Molecule SMILES: CC(C)Oc1ncno1
Rotational constants A, B, C (GHz): 4.35677, 1.01883, 0.91595
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1298.2527
Zero-point vibrational energy (Hartree): 0.135406
Internal energy at 0 K (Hartree): -455.152604
Internal energy at 298.15 K (Hartree): -455.144054
Enthalpy at 298.15 K (Hartree): -455.14311
Free energy at 298.15 K (Hartree): -455.186478
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1643.8727771201
Atomization energy at 298.15 K (kcal/mol): -1653.6161093631
Atomization enthalpy at 298.15 K (kcal/mol): -1663.099025371
Atomization free energy at 298.15 K (kcal/mol): -1528.372843071