Molecule SMILES: CC1CC2(C1)OCC2O
Rotational constants A, B, C (GHz): 2.65791, 1.38448, 1.09951
Dipole moment mu (Debye): 0.6969
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1184.2747
Zero-point vibrational energy (Hartree): 0.181911
Internal energy at 0 K (Hartree): -424.199984
Internal energy at 298.15 K (Hartree): -424.191063
Enthalpy at 298.15 K (Hartree): -424.190119
Free energy at 298.15 K (Hartree): -424.233495
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1970.469876314
Atomization energy at 298.15 K (kcal/mol): -1983.5358687121
Atomization enthalpy at 298.15 K (kcal/mol): -1995.39076874
Atomization free energy at 298.15 K (kcal/mol): -1828.6164467921