Molecule SMILES: OCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 4.0113, 1.50741, 1.28271
Dipole moment mu (Debye): 1.7916
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 990.4078
Zero-point vibrational energy (Hartree): 0.153416
Internal energy at 0 K (Hartree): -384.901734
Internal energy at 298.15 K (Hartree): -384.89376
Enthalpy at 298.15 K (Hartree): -384.892816
Free energy at 298.15 K (Hartree): -384.934101
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1687.505987926
Atomization energy at 298.15 K (kcal/mol): -1698.499945606
Atomization enthalpy at 298.15 K (kcal/mol): -1708.576485128
Atomization free energy at 298.15 K (kcal/mol): -1567.432768285