Molecule SMILES: OCC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 2.0126, 1.33817, 0.86912
Dipole moment mu (Debye): 1.0229
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1357.688
Zero-point vibrational energy (Hartree): 0.181454
Internal energy at 0 K (Hartree): -424.179727
Internal energy at 298.15 K (Hartree): -424.170134
Enthalpy at 298.15 K (Hartree): -424.169189
Free energy at 298.15 K (Hartree): -424.214747
Heat capacity at 298.15 K (cal/mol K): 35.259
Atomization energy at 0 K (kcal/mol): -1957.7584265011
Atomization energy at 298.15 K (kcal/mol): -1970.4027328511
Atomization enthalpy at 298.15 K (kcal/mol): -1982.25700537
Atomization free energy at 298.15 K (kcal/mol): -1816.8519080601