Molecule SMILES: Cc1c2c(no1)OCC2
Rotational constants A, B, C (GHz): 3.32966, 1.52105, 1.0662
Dipole moment mu (Debye): 5.0065
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1087.5816
Zero-point vibrational energy (Hartree): 0.125638
Internal energy at 0 K (Hartree): -437.884034
Internal energy at 298.15 K (Hartree): -437.876366
Enthalpy at 298.15 K (Hartree): -437.875422
Free energy at 298.15 K (Hartree): -437.91693
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1624.2894762481
Atomization energy at 298.15 K (kcal/mol): -1633.6983461941
Atomization enthalpy at 298.15 K (kcal/mol): -1642.5882661971
Atomization free energy at 298.15 K (kcal/mol): -1515.169426202