Molecule SMILES: C1C2C3C2C2OC3CC12
Rotational constants A, B, C (GHz): 2.78994, 2.30006, 1.9508
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 818.7779
Zero-point vibrational energy (Hartree): 0.165196
Internal energy at 0 K (Hartree): -385.895926
Internal energy at 298.15 K (Hartree): -385.890437
Enthalpy at 298.15 K (Hartree): -385.889493
Free energy at 298.15 K (Hartree): -385.925365
Heat capacity at 298.15 K (cal/mol K): 25.21
Atomization energy at 0 K (kcal/mol): -1916.689217469
Atomization energy at 298.15 K (kcal/mol): -1930.1323427761
Atomization enthalpy at 298.15 K (kcal/mol): -1940.801250794
Atomization free energy at 298.15 K (kcal/mol): -1785.9075567431