Molecule SMILES: C1C2CC1OCCO2
Rotational constants A, B, C (GHz): 2.86855, 2.6736, 1.85421
Dipole moment mu (Debye): 0.4518
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 779.5799
Zero-point vibrational energy (Hartree): 0.156436
Internal energy at 0 K (Hartree): -384.91429
Internal energy at 298.15 K (Hartree): -384.907952
Enthalpy at 298.15 K (Hartree): -384.907008
Free energy at 298.15 K (Hartree): -384.944292
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1695.3849909301
Atomization energy at 298.15 K (kcal/mol): -1707.4055533341
Atomization enthalpy at 298.15 K (kcal/mol): -1717.482092856
Atomization free energy at 298.15 K (kcal/mol): -1573.8277125041