Molecule SMILES: Cc1c[nH]c(c1OC)C
Rotational constants A, B, C (GHz): 1.96008, 1.76746, 0.99024
Dipole moment mu (Debye): 2.0228
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1239.7005
Zero-point vibrational energy (Hartree): 0.169683
Internal energy at 0 K (Hartree): -403.182544
Internal energy at 298.15 K (Hartree): -403.172388
Enthalpy at 298.15 K (Hartree): -403.171444
Free energy at 298.15 K (Hartree): -403.217701
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -1947.5978007731
Atomization energy at 298.15 K (kcal/mol): -1959.000266812
Atomization enthalpy at 298.15 K (kcal/mol): -1970.262170835
Atomization free energy at 298.15 K (kcal/mol): -1813.410648704