Molecule SMILES: CC(C)(c1ncno1)O
Rotational constants A, B, C (GHz): 3.25535, 1.27223, 1.14149
Dipole moment mu (Debye): 0.6426
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1117.1848
Zero-point vibrational energy (Hartree): 0.134521
Internal energy at 0 K (Hartree): -455.15359
Internal energy at 298.15 K (Hartree): -455.144731
Enthalpy at 298.15 K (Hartree): -455.143787
Free energy at 298.15 K (Hartree): -455.187489
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1644.4915009941
Atomization energy at 298.15 K (kcal/mol): -1654.0409329561
Atomization enthalpy at 298.15 K (kcal/mol): -1663.523848964
Atomization free energy at 298.15 K (kcal/mol): -1529.0072546701