Molecule SMILES: CCC1(C)OC(C)C1C
Rotational constants A, B, C (GHz): 2.13632, 1.22496, 1.16275
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1325.7426
Zero-point vibrational energy (Hartree): 0.22658
Internal energy at 0 K (Hartree): -389.497598
Internal energy at 298.15 K (Hartree): -389.486721
Enthalpy at 298.15 K (Hartree): -389.485777
Free energy at 298.15 K (Hartree): -389.533349
Heat capacity at 298.15 K (cal/mol K): 40.815
Atomization energy at 0 K (kcal/mol): -2293.215952775
Atomization energy at 298.15 K (kcal/mol): -2308.609376054
Atomization enthalpy at 298.15 K (kcal/mol): -2322.836260102
Atomization free energy at 298.15 K (kcal/mol): -2126.282243541