Molecule SMILES: CCC1(C)OCC1O
Rotational constants A, B, C (GHz): 2.7411, 1.64843, 1.51978
Dipole moment mu (Debye): 2.2033
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 991.8201
Zero-point vibrational energy (Hartree): 0.174805
Internal energy at 0 K (Hartree): -386.127771
Internal energy at 298.15 K (Hartree): -386.118418
Enthalpy at 298.15 K (Hartree): -386.117474
Free energy at 298.15 K (Hartree): -386.161571
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1829.0036198451
Atomization energy at 298.15 K (kcal/mol): -1840.9093481021
Atomization enthalpy at 298.15 K (kcal/mol): -1852.171879634
Atomization free energy at 298.15 K (kcal/mol): -1696.458658829