Molecule SMILES: CCC1C(O)C1(C)OC
Rotational constants A, B, C (GHz): 2.6473, 1.00107, 0.93378
Dipole moment mu (Debye): 1.0235
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1446.976
Zero-point vibrational energy (Hartree): 0.202131
Internal energy at 0 K (Hartree): -425.402122
Internal energy at 298.15 K (Hartree): -425.390903
Enthalpy at 298.15 K (Hartree): -425.389959
Free energy at 298.15 K (Hartree): -425.43832
Heat capacity at 298.15 K (cal/mol K): 40.505
Atomization energy at 0 K (kcal/mol): -2096.9706706421
Atomization energy at 298.15 K (kcal/mol): -2110.371752846
Atomization enthalpy at 298.15 K (kcal/mol): -2123.412644884
Atomization free energy at 298.15 K (kcal/mol): -1943.432396031