Molecule SMILES: OCC1(O)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.13798, 1.47031, 1.26677
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1043.8751
Zero-point vibrational energy (Hartree): 0.159529
Internal energy at 0 K (Hartree): -422.962112
Internal energy at 298.15 K (Hartree): -422.954191
Enthalpy at 298.15 K (Hartree): -422.953247
Free energy at 298.15 K (Hartree): -422.994227
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1821.54567538
Atomization energy at 298.15 K (kcal/mol): -1833.46207129
Atomization enthalpy at 298.15 K (kcal/mol): -1844.130979308
Atomization free energy at 298.15 K (kcal/mol): -1692.1872050661