Molecule SMILES: CCC1COC11CC1O
Rotational constants A, B, C (GHz): 2.42872, 1.18811, 0.97339
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1325.887
Zero-point vibrational energy (Hartree): 0.180738
Internal energy at 0 K (Hartree): -424.187198
Internal energy at 298.15 K (Hartree): -424.177596
Enthalpy at 298.15 K (Hartree): -424.176652
Free energy at 298.15 K (Hartree): -424.22197
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -1962.4465462401
Atomization energy at 298.15 K (kcal/mol): -1975.085205009
Atomization enthalpy at 298.15 K (kcal/mol): -1986.940105037
Atomization free energy at 298.15 K (kcal/mol): -1821.384405567