Molecule SMILES: C1C2CC11OC1CCO2
Rotational constants A, B, C (GHz): 2.39837, 2.1652, 1.46187
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 935.6549
Zero-point vibrational energy (Hartree): 0.161457
Internal energy at 0 K (Hartree): -422.965718
Internal energy at 298.15 K (Hartree): -422.95887
Enthalpy at 298.15 K (Hartree): -422.957926
Free energy at 298.15 K (Hartree): -422.996444
Heat capacity at 298.15 K (cal/mol K): 29.047
Atomization energy at 0 K (kcal/mol): -1823.8084728341
Atomization energy at 298.15 K (kcal/mol): -1836.398185901
Atomization enthalpy at 298.15 K (kcal/mol): -1847.067093919
Atomization free energy at 298.15 K (kcal/mol): -1693.578392519