Molecule SMILES: CC(C)c1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 3.36986, 1.0123, 0.93777
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1341.2797
Zero-point vibrational energy (Hartree): 0.159309
Internal energy at 0 K (Hartree): -419.253353
Internal energy at 298.15 K (Hartree): -419.243945
Enthalpy at 298.15 K (Hartree): -419.243001
Free energy at 298.15 K (Hartree): -419.288065
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1843.4269142101
Atomization energy at 298.15 K (kcal/mol): -1854.4095767281
Atomization enthalpy at 298.15 K (kcal/mol): -1865.078484746
Atomization free energy at 298.15 K (kcal/mol): -1715.3378946031