Molecule SMILES: CC(C)c1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 3.84934, 0.95306, 0.91675
Dipole moment mu (Debye): 2.8443
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1366.0005
Zero-point vibrational energy (Hartree): 0.159715
Internal energy at 0 K (Hartree): -419.260632
Internal energy at 298.15 K (Hartree): -419.251402
Enthalpy at 298.15 K (Hartree): -419.250458
Free energy at 298.15 K (Hartree): -419.295526
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1847.994552221
Atomization energy at 298.15 K (kcal/mol): -1859.088911341
Atomization enthalpy at 298.15 K (kcal/mol): -1869.757819359
Atomization free energy at 298.15 K (kcal/mol): -1720.019739252