Molecule SMILES: CC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.44585, 2.12199, 1.55992
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 858.622
Zero-point vibrational energy (Hartree): 0.155509
Internal energy at 0 K (Hartree): -347.795621
Internal energy at 298.15 K (Hartree): -347.788622
Enthalpy at 298.15 K (Hartree): -347.787678
Free energy at 298.15 K (Hartree): -347.826767
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1757.594978172
Atomization energy at 298.15 K (kcal/mol): -1769.201384636
Atomization enthalpy at 298.15 K (kcal/mol): -1779.277924158
Atomization free energy at 298.15 K (kcal/mol): -1637.0115937141