Molecule SMILES: Cc1c2c(no1)COC2
Rotational constants A, B, C (GHz): 3.31314, 1.49101, 1.04943
Dipole moment mu (Debye): 2.8026
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1096.1335
Zero-point vibrational energy (Hartree): 0.12519
Internal energy at 0 K (Hartree): -437.876521
Internal energy at 298.15 K (Hartree): -437.868747
Enthalpy at 298.15 K (Hartree): -437.867803
Free energy at 298.15 K (Hartree): -437.909654
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1619.5750011311
Atomization energy at 298.15 K (kcal/mol): -1628.917355123
Atomization enthalpy at 298.15 K (kcal/mol): -1637.807275126
Atomization free energy at 298.15 K (kcal/mol): -1510.603670718