Molecule SMILES: CC12CC3OC1C23C
Rotational constants A, B, C (GHz): 2.71531, 2.41789, 1.81015
Dipole moment mu (Debye): 2.0144
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 835.6887
Zero-point vibrational energy (Hartree): 0.153193
Internal energy at 0 K (Hartree): -347.74642
Internal energy at 298.15 K (Hartree): -347.738942
Enthalpy at 298.15 K (Hartree): -347.737998
Free energy at 298.15 K (Hartree): -347.777648
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1726.720907863
Atomization energy at 298.15 K (kcal/mol): -1738.0267375161
Atomization enthalpy at 298.15 K (kcal/mol): -1748.103277038
Atomization free energy at 298.15 K (kcal/mol): -1606.188979143