Molecule SMILES: O=C1CC2(C1)OC1CC21
Rotational constants A, B, C (GHz): 4.64842, 1.10153, 1.055
Dipole moment mu (Debye): 3.0016
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1151.2434
Zero-point vibrational energy (Hartree): 0.134303
Internal energy at 0 K (Hartree): -421.787822
Internal energy at 298.15 K (Hartree): -421.780284
Enthalpy at 298.15 K (Hartree): -421.779339
Free energy at 298.15 K (Hartree): -421.820162
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1712.5197516841
Atomization energy at 298.15 K (kcal/mol): -1722.8993780531
Atomization enthalpy at 298.15 K (kcal/mol): -1732.381666552
Atomization free energy at 298.15 K (kcal/mol): -1596.6734326671