Molecule SMILES: Cc1c[nH]c(c1C)OC
Rotational constants A, B, C (GHz): 2.89784, 1.25623, 0.93775
Dipole moment mu (Debye): 1.81
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1302.1837
Zero-point vibrational energy (Hartree): 0.169569
Internal energy at 0 K (Hartree): -403.183317
Internal energy at 298.15 K (Hartree): -403.17316
Enthalpy at 298.15 K (Hartree): -403.172216
Free energy at 298.15 K (Hartree): -403.218536
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1948.0828652301
Atomization energy at 298.15 K (kcal/mol): -1959.48470376
Atomization enthalpy at 298.15 K (kcal/mol): -1970.746607783
Atomization free energy at 298.15 K (kcal/mol): -1813.9346187191