Molecule SMILES: CC(C)c1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 2.57286, 1.26792, 1.04215
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1234.0959
Zero-point vibrational energy (Hartree): 0.159805
Internal energy at 0 K (Hartree): -419.258117
Internal energy at 298.15 K (Hartree): -419.248885
Enthalpy at 298.15 K (Hartree): -419.247941
Free energy at 298.15 K (Hartree): -419.29241
Heat capacity at 298.15 K (cal/mol K): 34.375
Atomization energy at 0 K (kcal/mol): -1846.4163670861
Atomization energy at 298.15 K (kcal/mol): -1857.509471188
Atomization enthalpy at 298.15 K (kcal/mol): -1868.1783792061
Atomization free energy at 298.15 K (kcal/mol): -1718.0644212081