Molecule SMILES: CC(C)Oc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.24718, 0.9772, 0.87622
Dipole moment mu (Debye): 1.694
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1374.552
Zero-point vibrational energy (Hartree): 0.159658
Internal energy at 0 K (Hartree): -419.233538
Internal energy at 298.15 K (Hartree): -419.224554
Enthalpy at 298.15 K (Hartree): -419.22361
Free energy at 298.15 K (Hartree): -419.267554
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1830.9928233751
Atomization energy at 298.15 K (kcal/mol): -1842.241549709
Atomization enthalpy at 298.15 K (kcal/mol): -1852.910457727
Atomization free energy at 298.15 K (kcal/mol): -1702.467057504