Molecule SMILES: Cc1[nH]c2c(n1)COC2
Rotational constants A, B, C (GHz): 4.84232, 1.19239, 0.97432
Dipole moment mu (Debye): 3.9522
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1189.3078
Zero-point vibrational energy (Hartree): 0.138144
Internal energy at 0 K (Hartree): -418.03952
Internal energy at 298.15 K (Hartree): -418.031544
Enthalpy at 298.15 K (Hartree): -418.0306
Free energy at 298.15 K (Hartree): -418.072505
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1709.587402127
Atomization energy at 298.15 K (kcal/mol): -1719.6915520451
Atomization enthalpy at 298.15 K (kcal/mol): -1729.174468053
Atomization free energy at 298.15 K (kcal/mol): -1593.785636249