Molecule SMILES: CC(C)(c1c[nH]nc1)O
Rotational constants A, B, C (GHz): 3.20408, 1.17453, 1.05231
Dipole moment mu (Debye): 1.4427
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1207.1408
Zero-point vibrational energy (Hartree): 0.159491
Internal energy at 0 K (Hartree): -419.233197
Internal energy at 298.15 K (Hartree): -419.224179
Enthalpy at 298.15 K (Hartree): -419.223235
Free energy at 298.15 K (Hartree): -419.267
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1830.7788428061
Atomization energy at 298.15 K (kcal/mol): -1842.006233834
Atomization enthalpy at 298.15 K (kcal/mol): -1852.675141852
Atomization free energy at 298.15 K (kcal/mol): -1702.119417518