Molecule SMILES: CC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.16273, 2.09036, 1.53762
Dipole moment mu (Debye): 1.8065
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 900.5512
Zero-point vibrational energy (Hartree): 0.1792
Internal energy at 0 K (Hartree): -349.00857
Internal energy at 298.15 K (Hartree): -349.001258
Enthalpy at 298.15 K (Hartree): -349.000314
Free energy at 298.15 K (Hartree): -349.039903
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1890.8797722991
Atomization energy at 298.15 K (kcal/mol): -1904.0668739341
Atomization enthalpy at 298.15 K (kcal/mol): -1915.329405466
Atomization free energy at 298.15 K (kcal/mol): -1757.042770252