Molecule SMILES: CC(C)c1cn[nH]c1O
Rotational constants A, B, C (GHz): 2.54574, 1.24807, 1.02385
Dipole moment mu (Debye): 2.7645
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1246.6225
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -419.233642
Internal energy at 298.15 K (Hartree): -419.224276
Enthalpy at 298.15 K (Hartree): -419.223332
Free energy at 298.15 K (Hartree): -419.268319
Heat capacity at 298.15 K (cal/mol K): 34.504
Atomization energy at 0 K (kcal/mol): -1831.058084311
Atomization energy at 298.15 K (kcal/mol): -1842.067102207
Atomization enthalpy at 298.15 K (kcal/mol): -1852.7360102251
Atomization free energy at 298.15 K (kcal/mol): -1702.9471018891