Molecule SMILES: CCC1CCOC1
Rotational constants A, B, C (GHz): 5.77565, 1.68025, 1.3991
Dipole moment mu (Debye): 1.7513
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 911.0666
Zero-point vibrational energy (Hartree): 0.172656
Internal energy at 0 K (Hartree): -310.930659
Internal energy at 298.15 K (Hartree): -310.922937
Enthalpy at 298.15 K (Hartree): -310.921993
Free energy at 298.15 K (Hartree): -310.963411
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1745.837969548
Atomization energy at 298.15 K (kcal/mol): -1757.87861224
Atomization enthalpy at 298.15 K (kcal/mol): -1768.548775276
Atomization free energy at 298.15 K (kcal/mol): -1622.0185211771